3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid

C145H105N11O12S4 — CID 158021810

IUPAC3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
SMILESC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CS.CC#CC#CC#CS.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C(O)c1cc2ccc(N(c3ccccc3)c3ccccc3)cc2oc1=O.O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2[nH]1.O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C28H19N3O2.C28H18N2O2S.C22H15NO4.C20H19N3O2.C20H18N2O2S.C7H4S.C7H4.C6H2S.C6H2.CH4/c32-28-23(27-29-24-13-7-8-14-25(24)30-27)17-19-15-16-22(18-26(19)33-28)31(20-9-3-1-4-10-20)21-11-5-2-6-12-21;31-28-23(27-29-24-13-7-8-14-26(24)33-27)17-19-15-16-22(18-25(19)32-28)30(20-9-3-1-4-10-20)21-11-5-2-6-12-21;24-21(25)19-13-15-11-12-18(14-20(15)27-22(19)26)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-2-3-4-5-6-7-8;1-3-5-7-6-4-2;1-2-3-4-5-6-7;1-3-5-6-4-2;/h1-18H,(H,29,30);1-18H;1-14H,(H,24,25);5-12H,3-4H2,1-2H3,(H,21,22);5-12H,3-4H2,1-2H3;8H,1H3;1H,2H3;1,7H;1-2H;1H4
InChIKeyFGDMTOHPRSGWDD-UHFFFAOYSA-N
MW2321.77 g/mol
LogP31.36
Rot. Bonds20

About 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid

3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid (PubChem CID 158021810) has the molecular formula C145H105N11O12S4 and a molecular weight of 2321.77 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
PubChem CID158021810
Molecular FormulaC145H105N11O12S4
Molecular Weight2321.77 g/mol
Exact Mass2319.68
IUPAC Name3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
SMILESC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CS.CC#CC#CC#CS.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C(O)c1cc2ccc(N(c3ccccc3)c3ccccc3)cc2oc1=O.O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2[nH]1.O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C28H19N3O2.C28H18N2O2S.C22H15NO4.C20H19N3O2.C20H18N2O2S.C7H4S.C7H4.C6H2S.C6H2.CH4/c32-28-23(27-29-24-13-7-8-14-25(24)30-27)17-19-15-16-22(18-26(19)33-28)31(20-9-3-1-4-10-20)21-11-5-2-6-12-21;31-28-23(27-29-24-13-7-8-14-26(24)33-27)17-19-15-16-22(18-25(19)32-28)30(20-9-3-1-4-10-20)21-11-5-2-6-12-21;24-21(25)19-13-15-11-12-18(14-20(15)27-22(19)26)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-2-3-4-5-6-7-8;1-3-5-7-6-4-2;1-2-3-4-5-6-7;1-3-5-6-4-2;/h1-18H,(H,29,30);1-18H;1-14H,(H,24,25);5-12H,3-4H2,1-2H3,(H,21,22);5-12H,3-4H2,1-2H3;8H,1H3;1H,2H3;1,7H;1-2H;1H4
InChIKeyFGDMTOHPRSGWDD-UHFFFAOYSA-N
XLogP31.36
TPSA287.69 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002321.77
LogP ≤ 531.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid with MolForge

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Related Compounds

7-amino-4-(trifluoromethyl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate;6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 157051787
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 159441865
3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine
CID 161308149
(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N-ethyl-N-methylchromen-7-amine
CID 59032453
(2E)-3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine
CID 59913612
3-(1H-benzimidazol-2-yl)-2-[[4-[bis(1,3-benzothiazol-2-yl)methylidene]-6-methylpyran-2-yl]methylidene]-N,N-diethylchromen-7-amine
CID 74046530
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157229174
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;ethyl 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157489133
3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;(2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157626202
5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;5-[7-(diethylamino)-2-oxochromene-3-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate;4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid
CID 157714643
bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one
CID 158609387
3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 159449575

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid (CID 158021810) is 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid is C.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CS.CC#CC#CC#CS.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C(O)c1cc2ccc(N(c3ccccc3)c3ccccc3)cc2oc1=O.O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2[nH]1.O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid?
The InChIKey is FGDMTOHPRSGWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O2.C28H18N2O2S.C22H15NO4.C20H19N3O2.C20H18N2O2S.C7H4S.C7H4.C6H2S.C6H2.CH4/c32-28-23(27-29-24-13-7-8-14-25(24)30-27)17-19-15-16-22(18-26(19)33-28)31(20-9-3-1-4-10-20)21-11-5-2-6-12-21;31-28-23(27-29-24-13-7-8-14-26(24)33-27)17-19-15-16-22(18-25(19)32-28)30(20-9-3-1-4-10-20)21-11-5-2-6-12-21;24-21(25)19-13-15-11-12-18(14-20(15)27-22(19)26)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-2-3-4-5-6-7-8;1-3-5-7-6-4-2;1-2-3-4-5-6-7;1-3-5-6-4-2;/h1-18H,(H,29,30);1-18H;1-14H,(H,24,25);5-12H,3-4H2,1-2H3,(H,21,22);5-12H,3-4H2,1-2H3;8H,1H3;1H,2H3;1,7H;1-2H;1H4.
What are the key properties of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid?
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid has a molecular weight of 2321.77 g/mol, XLogP of 31.36, 20 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid is sourced from PubChem (CID 158021810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).