7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate

C110H104F3N9O26S — CID 158487857

IUPAC7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O.C=C(C)C(=O)OCCOC(=O)c1cc2ccc(N)cc2oc1=O.CCN(CC)c1ccc2c(C)cc(=O)oc2c1.Cc1c(CC(=O)O)c(=O)oc2cc(N)ccc12.Cc1cc(=O)oc2cc(N(C)C)ccc12.Cc1cc(=O)oc2cc(N)ccc12.Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.Nc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C20H23NO6.C16H10N2O2S.C16H15NO6.C14H17NO2.C12H11NO4.C12H13NO2.C10H6F3NO2.C10H9NO2/c1-5-21(6-2)15-8-7-14-11-16(20(24)27-17(14)12-15)19(23)26-10-9-25-18(22)13(3)4;17-10-6-5-9-7-11(16(19)20-13(9)8-10)15-18-12-3-1-2-4-14(12)21-15;1-9(2)14(18)21-5-6-22-15(19)12-7-10-3-4-11(17)8-13(10)23-16(12)20;1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11;1-6-8-3-2-7(13)4-10(8)17-12(16)9(6)5-11(14)15;1-8-6-12(14)15-11-7-9(13(2)3)4-5-10(8)11;11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h7-8,11-12H,3,5-6,9-10H2,1-2,4H3;1-8H,17H2;3-4,7-8H,1,5-6,17H2,2H3;6-9H,4-5H2,1-3H3;2-4H,5,13H2,1H3,(H,14,15);4-7H,1-3H3;1-4H,14H2;2-5H,11H2,1H3
InChIKeyHIHZIYWPJFXSJZ-UHFFFAOYSA-N
MW2057.14 g/mol
LogP18.72
Rot. Bonds20

About 7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate

7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate (PubChem CID 158487857) has the molecular formula C110H104F3N9O26S and a molecular weight of 2057.14 g/mol. Its IUPAC name is 7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
PubChem CID158487857
Molecular FormulaC110H104F3N9O26S
Molecular Weight2057.14 g/mol
Exact Mass2055.68
IUPAC Name7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O.C=C(C)C(=O)OCCOC(=O)c1cc2ccc(N)cc2oc1=O.CCN(CC)c1ccc2c(C)cc(=O)oc2c1.Cc1c(CC(=O)O)c(=O)oc2cc(N)ccc12.Cc1cc(=O)oc2cc(N(C)C)ccc12.Cc1cc(=O)oc2cc(N)ccc12.Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.Nc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C20H23NO6.C16H10N2O2S.C16H15NO6.C14H17NO2.C12H11NO4.C12H13NO2.C10H6F3NO2.C10H9NO2/c1-5-21(6-2)15-8-7-14-11-16(20(24)27-17(14)12-15)19(23)26-10-9-25-18(22)13(3)4;17-10-6-5-9-7-11(16(19)20-13(9)8-10)15-18-12-3-1-2-4-14(12)21-15;1-9(2)14(18)21-5-6-22-15(19)12-7-10-3-4-11(17)8-13(10)23-16(12)20;1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11;1-6-8-3-2-7(13)4-10(8)17-12(16)9(6)5-11(14)15;1-8-6-12(14)15-11-7-9(13(2)3)4-5-10(8)11;11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h7-8,11-12H,3,5-6,9-10H2,1-2,4H3;1-8H,17H2;3-4,7-8H,1,5-6,17H2,2H3;6-9H,4-5H2,1-3H3;2-4H,5,13H2,1H3,(H,14,15);4-7H,1-3H3;1-4H,14H2;2-5H,11H2,1H3
InChIKeyHIHZIYWPJFXSJZ-UHFFFAOYSA-N
XLogP18.72
TPSA536.89 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002057.14
LogP ≤ 518.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Benzothiazol-2-yl-7-[(2-fluoro-ethyl)-methyl-amino]-chromen-2-one
CID 86599844
7-(Diethylamino)-3-(6-fluoro-1,3-benzothiazol-2-yl)chromen-2-one
CID 118667624
7-(Diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one
CID 155086972
4-[[3-(1,3-Benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 157617564
tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl]carbamate;tert-butyl N-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl]carbamate;carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethylazanium;2,2,2-trifluoroacetate
CID 160209465
3-[[3-(1,3-Benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 160910147
7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate
CID 162088894
4-[[3-(1,3-Benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid
CID 163597776
7-[4-(Aminomethyl)piperidin-1-yl]-3-(1,3-benzothiazol-2-yl)-5-fluorochromen-2-one
CID 163757684
2,2'-((3-(benzo[d]thiazol-2-yl)-6-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)-2-oxo-2H-chromen-7-yl)azanediyl)diacetic acid
CID 54347196
Phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate
CID 11479188
2-(2-Methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
CID 170841929

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
The IUPAC name of 7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate (CID 158487857) is 7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate.
What is the SMILES notation for 7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
The canonical SMILES for 7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate is C=C(C)C(=O)OCCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O.C=C(C)C(=O)OCCOC(=O)c1cc2ccc(N)cc2oc1=O.CCN(CC)c1ccc2c(C)cc(=O)oc2c1.Cc1c(CC(=O)O)c(=O)oc2cc(N)ccc12.Cc1cc(=O)oc2cc(N(C)C)ccc12.Cc1cc(=O)oc2cc(N)ccc12.Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.Nc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
The InChIKey is HIHZIYWPJFXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6.C16H10N2O2S.C16H15NO6.C14H17NO2.C12H11NO4.C12H13NO2.C10H6F3NO2.C10H9NO2/c1-5-21(6-2)15-8-7-14-11-16(20(24)27-17(14)12-15)19(23)26-10-9-25-18(22)13(3)4;17-10-6-5-9-7-11(16(19)20-13(9)8-10)15-18-12-3-1-2-4-14(12)21-15;1-9(2)14(18)21-5-6-22-15(19)12-7-10-3-4-11(17)8-13(10)23-16(12)20;1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11;1-6-8-3-2-7(13)4-10(8)17-12(16)9(6)5-11(14)15;1-8-6-12(14)15-11-7-9(13(2)3)4-5-10(8)11;11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h7-8,11-12H,3,5-6,9-10H2,1-2,4H3;1-8H,17H2;3-4,7-8H,1,5-6,17H2,2H3;6-9H,4-5H2,1-3H3;2-4H,5,13H2,1H3,(H,14,15);4-7H,1-3H3;1-4H,14H2;2-5H,11H2,1H3.
What are the key properties of 7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate has a molecular weight of 2057.14 g/mol, XLogP of 18.72, 20 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 158487857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).