2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid

C58H48N6O7S2 — CID 158122826

IUPAC2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
SMILESN#CCc1nc2ccccc2s1.O=C(O)c1ccccc1C(=O)c1cc2c3c(c1O)CCCN3CCC2.[H]/N=c1\oc2c3c4c(cc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1)CCCN4CCC3
InChIInChI=1S/C29H23N3O3S.C20H19NO4.C9H6N2S/c30-27-24(28-31-21-11-3-4-12-22(21)36-28)23(17-8-1-2-9-18(17)29(33)34)20-15-16-7-5-13-32-14-6-10-19(25(16)32)26(20)35-27;22-18(13-6-1-2-7-14(13)20(24)25)16-11-12-5-3-9-21-10-4-8-15(17(12)21)19(16)23;10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,8-9,11-12,15,30H,5-7,10,13-14H2,(H,33,34);1-2,6-7,11,23H,3-5,8-10H2,(H,24,25);1-4H,5H2/b30-27-;;
InChIKeyFRUOXLKDDCOGIZ-VBYLOQEISA-N
MW1005.19 g/mol
LogP11.64
Rot. Bonds7

About 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid

2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid (PubChem CID 158122826) has the molecular formula C58H48N6O7S2 and a molecular weight of 1005.19 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
PubChem CID158122826
Molecular FormulaC58H48N6O7S2
Molecular Weight1005.19 g/mol
Exact Mass1004.30
IUPAC Name2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
SMILESN#CCc1nc2ccccc2s1.O=C(O)c1ccccc1C(=O)c1cc2c3c(c1O)CCCN3CCC2.[H]/N=c1\oc2c3c4c(cc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1)CCCN4CCC3
InChIInChI=1S/C29H23N3O3S.C20H19NO4.C9H6N2S/c30-27-24(28-31-21-11-3-4-12-22(21)36-28)23(17-8-1-2-9-18(17)29(33)34)20-15-16-7-5-13-32-14-6-10-19(25(16)32)26(20)35-27;22-18(13-6-1-2-7-14(13)20(24)25)16-11-12-5-3-9-21-10-4-8-15(17(12)21)19(16)23;10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,8-9,11-12,15,30H,5-7,10,13-14H2,(H,33,34);1-2,6-7,11,23H,3-5,8-10H2,(H,24,25);1-4H,5H2/b30-27-;;
InChIKeyFRUOXLKDDCOGIZ-VBYLOQEISA-N
XLogP11.64
TPSA204.94 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.19
LogP ≤ 511.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid with MolForge

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Related Compounds

2-(2-((10-(Benzo[d]thiazol-2-yl)-2,3,6,7-tetrahydro-1h-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11(5h)-ylidene)amino)ethyl)-3',6'-bis(diethylamino)spiro[isoindoline-1,9'-xanthen]-3-one
CID 129867438
5-[7-(6-Cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-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-6-carbonitrile
CID 59069756
2-[5-(1,3-Benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid
CID 134391383
2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid
CID 134391384
2-[5-(1,3-Benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid
CID 134391387
4-[[2-[5-(1,3-Benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid
CID 134391388
4-[[2-[5-(1,3-Benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]amino]butanoic acid
CID 134391390
2-[5-(1,3-Benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid
CID 134391400
2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide
CID 134391411
2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid
CID 134393736
5-[1,3-Benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
CID 134393944
2-[3-(1,3-Benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid
CID 153290343

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid (CID 158122826) is 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid is N#CCc1nc2ccccc2s1.O=C(O)c1ccccc1C(=O)c1cc2c3c(c1O)CCCN3CCC2.[H]/N=c1\oc2c3c4c(cc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1)CCCN4CCC3.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The InChIKey is FRUOXLKDDCOGIZ-VBYLOQEISA-N. The full InChI is InChI=1S/C29H23N3O3S.C20H19NO4.C9H6N2S/c30-27-24(28-31-21-11-3-4-12-22(21)36-28)23(17-8-1-2-9-18(17)29(33)34)20-15-16-7-5-13-32-14-6-10-19(25(16)32)26(20)35-27;22-18(13-6-1-2-7-14(13)20(24)25)16-11-12-5-3-9-21-10-4-8-15(17(12)21)19(16)23;10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,8-9,11-12,15,30H,5-7,10,13-14H2,(H,33,34);1-2,6-7,11,23H,3-5,8-10H2,(H,24,25);1-4H,5H2/b30-27-;;.
What are the key properties of 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid has a molecular weight of 1005.19 g/mol, XLogP of 11.64, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid is sourced from PubChem (CID 158122826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).