3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole

C144H125Cl4N19O42S6-2 — CID 176542451

IUPAC3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole
SMILESCN(CCCC(=O)O)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CN(CCCC(=O)O)c1ccc2cc(-c3nc4ccc(Cl)cc4[nH]3)c(=O)oc2c1.CN(CCCC(=O)O)c1ccc2cc(-c3nc4ccc(NS(=O)[O-])cc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccc(Cl)cc4[nH]3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccc(NS(=O)[O-])cc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.O=C=O
InChIInChI=1S/C21H18ClN3O4.C21H17ClN2O5.C21H19N3O7S.C20H18ClN3O5S.C20H17ClN2O6S.C20H19N3O8S2.C20H19N3O5S.CO2/c1-25(8-2-3-19(26)27)14-6-4-12-9-15(21(28)29-18(12)11-14)20-23-16-7-5-13(22)10-17(16)24-20;1-24(8-2-3-19(25)26)14-6-4-12-9-15(21(27)29-18(12)11-14)20-23-16-10-13(22)5-7-17(16)28-20;1-24(8-2-3-19(25)26)14-6-4-12-9-15(21(27)31-17(12)11-14)20-22-16-7-5-13(23-32(28)29)10-18(16)30-20;1-24(7-2-8-30(26,27)28)14-5-3-12-9-15(20(25)29-18(12)11-14)19-22-16-6-4-13(21)10-17(16)23-19;1-23(7-2-8-30(25,26)27)14-5-3-12-9-15(20(24)29-18(12)11-14)19-22-16-10-13(21)4-6-17(16)28-19;1-23(7-2-8-33(27,28)29)14-5-3-12-9-15(20(24)31-17(12)11-14)19-21-16-6-4-13(22-32(25)26)10-18(16)30-19;1-23(9-4-10-29(25,26)27)14-8-7-13-11-15(20(24)28-18(13)12-14)19-21-16-5-2-3-6-17(16)22-19;2-1-3/h4-7,9-11H,2-3,8H2,1H3,(H,23,24)(H,26,27);4-7,9-11H,2-3,8H2,1H3,(H,25,26);4-7,9-11,23H,2-3,8H2,1H3,(H,25,26)(H,28,29);3-6,9-11H,2,7-8H2,1H3,(H,22,23)(H,26,27,28);3-6,9-11H,2,7-8H2,1H3,(H,25,26,27);3-6,9-11,22H,2,7-8H2,1H3,(H,25,26)(H,27,28,29);2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,22)(H,25,26,27);/p-2
InChIKeySICDRDZEEACWMR-UHFFFAOYSA-L
MW3127.89 g/mol
LogP24.62
Rot. Bonds46

About 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole

3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole (PubChem CID 176542451) has the molecular formula C144H125Cl4N19O42S6-2 and a molecular weight of 3127.89 g/mol. Its IUPAC name is 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole.

Molecular Properties

Compound Name3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole
PubChem CID176542451
Molecular FormulaC144H125Cl4N19O42S6-2
Molecular Weight3127.89 g/mol
Exact Mass3123.53
IUPAC Name3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole
SMILESCN(CCCC(=O)O)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CN(CCCC(=O)O)c1ccc2cc(-c3nc4ccc(Cl)cc4[nH]3)c(=O)oc2c1.CN(CCCC(=O)O)c1ccc2cc(-c3nc4ccc(NS(=O)[O-])cc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccc(Cl)cc4[nH]3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccc(NS(=O)[O-])cc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.O=C=O
InChIInChI=1S/C21H18ClN3O4.C21H17ClN2O5.C21H19N3O7S.C20H18ClN3O5S.C20H17ClN2O6S.C20H19N3O8S2.C20H19N3O5S.CO2/c1-25(8-2-3-19(26)27)14-6-4-12-9-15(21(28)29-18(12)11-14)20-23-16-7-5-13(22)10-17(16)24-20;1-24(8-2-3-19(25)26)14-6-4-12-9-15(21(27)29-18(12)11-14)20-23-16-10-13(22)5-7-17(16)28-20;1-24(8-2-3-19(25)26)14-6-4-12-9-15(21(27)31-17(12)11-14)20-22-16-7-5-13(23-32(28)29)10-18(16)30-20;1-24(7-2-8-30(26,27)28)14-5-3-12-9-15(20(25)29-18(12)11-14)19-22-16-6-4-13(21)10-17(16)23-19;1-23(7-2-8-30(25,26)27)14-5-3-12-9-15(20(24)29-18(12)11-14)19-22-16-10-13(21)4-6-17(16)28-19;1-23(7-2-8-33(27,28)29)14-5-3-12-9-15(20(24)31-17(12)11-14)19-21-16-6-4-13(22-32(25)26)10-18(16)30-19;1-23(9-4-10-29(25,26)27)14-8-7-13-11-15(20(24)28-18(13)12-14)19-21-16-5-2-3-6-17(16)22-19;2-1-3/h4-7,9-11H,2-3,8H2,1H3,(H,23,24)(H,26,27);4-7,9-11H,2-3,8H2,1H3,(H,25,26);4-7,9-11,23H,2-3,8H2,1H3,(H,25,26)(H,28,29);3-6,9-11H,2,7-8H2,1H3,(H,22,23)(H,26,27,28);3-6,9-11H,2,7-8H2,1H3,(H,25,26,27);3-6,9-11,22H,2,7-8H2,1H3,(H,25,26)(H,27,28,29);2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,22)(H,25,26,27);/p-2
InChIKeySICDRDZEEACWMR-UHFFFAOYSA-L
XLogP24.62
TPSA892.15 Ų
H-Bond Donors12
H-Bond Acceptors49
Rotatable Bonds46
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003127.89
LogP ≤ 524.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole with MolForge

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Related Compounds

3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid
CID 160554931
4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid
CID 157342204
2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride
CID 160885945
2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 170417572
3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one
CID 71622685
3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one
CID 158921698
2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
CID 137458930
3-(1H-benzimidazol-2-yl)-7-[di(propan-2-yl)amino]chromen-2-one
CID 142605433
3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 176797566
2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid
CID 162687754
2-(1H-benzimidazol-2-yl)-5-chloro-1,3-benzoxazole
CID 135692693
3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid
CID 10959752

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole?
The IUPAC name of 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole (CID 176542451) is 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole.
What is the SMILES notation for 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole?
The canonical SMILES for 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole is CN(CCCC(=O)O)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CN(CCCC(=O)O)c1ccc2cc(-c3nc4ccc(Cl)cc4[nH]3)c(=O)oc2c1.CN(CCCC(=O)O)c1ccc2cc(-c3nc4ccc(NS(=O)[O-])cc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccc(Cl)cc4[nH]3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccc(NS(=O)[O-])cc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.O=C=O.
What is the InChIKey of 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole?
The InChIKey is SICDRDZEEACWMR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H18ClN3O4.C21H17ClN2O5.C21H19N3O7S.C20H18ClN3O5S.C20H17ClN2O6S.C20H19N3O8S2.C20H19N3O5S.CO2/c1-25(8-2-3-19(26)27)14-6-4-12-9-15(21(28)29-18(12)11-14)20-23-16-7-5-13(22)10-17(16)24-20;1-24(8-2-3-19(25)26)14-6-4-12-9-15(21(27)29-18(12)11-14)20-23-16-10-13(22)5-7-17(16)28-20;1-24(8-2-3-19(25)26)14-6-4-12-9-15(21(27)31-17(12)11-14)20-22-16-7-5-13(23-32(28)29)10-18(16)30-20;1-24(7-2-8-30(26,27)28)14-5-3-12-9-15(20(25)29-18(12)11-14)19-22-16-6-4-13(21)10-17(16)23-19;1-23(7-2-8-30(25,26)27)14-5-3-12-9-15(20(24)29-18(12)11-14)19-22-16-10-13(21)4-6-17(16)28-19;1-23(7-2-8-33(27,28)29)14-5-3-12-9-15(20(24)31-17(12)11-14)19-21-16-6-4-13(22-32(25)26)10-18(16)30-19;1-23(9-4-10-29(25,26)27)14-8-7-13-11-15(20(24)28-18(13)12-14)19-21-16-5-2-3-6-17(16)22-19;2-1-3/h4-7,9-11H,2-3,8H2,1H3,(H,23,24)(H,26,27);4-7,9-11H,2-3,8H2,1H3,(H,25,26);4-7,9-11,23H,2-3,8H2,1H3,(H,25,26)(H,28,29);3-6,9-11H,2,7-8H2,1H3,(H,22,23)(H,26,27,28);3-6,9-11H,2,7-8H2,1H3,(H,25,26,27);3-6,9-11,22H,2,7-8H2,1H3,(H,25,26)(H,27,28,29);2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,22)(H,25,26,27);/p-2.
What are the key properties of 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole?
3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole has a molecular weight of 3127.89 g/mol, XLogP of 24.62, 46 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole is sourced from PubChem (CID 176542451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).