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-[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;hydrate

C58H47N5O8S2 — CID 158579497

IUPAC2-[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-[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;hydrate
SMILESO.O=C(O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.[H]/N=c1\oc2c3c4c(cc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1)CCCN4CCC3
InChIInChI=1S/C29H23N3O3S.C29H22N2O4S.H2O/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;32-28(33)18-9-2-1-8-17(18)23-20-15-16-7-5-13-31-14-6-10-19(25(16)31)26(20)35-29(34)24(23)27-30-21-11-3-4-12-22(21)36-27;/h1-4,8-9,11-12,15,30H,5-7,10,13-14H2,(H,33,34);1-4,8-9,11-12,15H,5-7,10,13-14H2,(H,32,33);1H2/b30-27-;;
InChIKeyFFELFYPOKZVXII-VBYLOQEISA-N
MW1006.18 g/mol
LogP11.56
Rot. Bonds6

About 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-[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;hydrate

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-[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;hydrate (PubChem CID 158579497) has the molecular formula C58H47N5O8S2 and a molecular weight of 1006.18 g/mol. Its IUPAC name is 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-[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;hydrate.

Molecular Properties

Compound Name2-[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-[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;hydrate
PubChem CID158579497
Molecular FormulaC58H47N5O8S2
Molecular Weight1006.18 g/mol
Exact Mass1005.29
IUPAC Name2-[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-[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;hydrate
SMILESO.O=C(O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.[H]/N=c1\oc2c3c4c(cc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1)CCCN4CCC3
InChIInChI=1S/C29H23N3O3S.C29H22N2O4S.H2O/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;32-28(33)18-9-2-1-8-17(18)23-20-15-16-7-5-13-31-14-6-10-19(25(16)31)26(20)35-29(34)24(23)27-30-21-11-3-4-12-22(21)36-27;/h1-4,8-9,11-12,15,30H,5-7,10,13-14H2,(H,33,34);1-4,8-9,11-12,15H,5-7,10,13-14H2,(H,32,33);1H2/b30-27-;;
InChIKeyFFELFYPOKZVXII-VBYLOQEISA-N
XLogP11.56
TPSA205.56 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.18
LogP ≤ 511.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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-[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;hydrate with MolForge

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Related Compounds

Coumarin 545
CID 5237252
C 545T
CID 5112805
5-(7-Tert-butylbenzo[g][1,3]benzothiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 157966552
5-(7-Tert-butylbenzo[g][1,3]benzothiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][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;5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butyl-1,1-dimethylbenzo[e]indol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 161825972
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
2-[4-(1,3-Benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 137247263
2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 139198934
(3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139202188
5-(1,3-Benzothiazol-2-yl)-10,10,15,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 23158825
5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 23385466
5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 23385480
(2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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)cyclohex-2-en-1-ylidene]acetonitrile
CID 23522339

Frequently Asked Questions

What is the IUPAC name of 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-[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;hydrate?
The IUPAC name of 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-[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;hydrate (CID 158579497) is 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-[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;hydrate.
What is the SMILES notation for 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-[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;hydrate?
The canonical SMILES for 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-[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;hydrate is O.O=C(O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.[H]/N=c1\oc2c3c4c(cc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1)CCCN4CCC3.
What is the InChIKey of 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-[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;hydrate?
The InChIKey is FFELFYPOKZVXII-VBYLOQEISA-N. The full InChI is InChI=1S/C29H23N3O3S.C29H22N2O4S.H2O/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;32-28(33)18-9-2-1-8-17(18)23-20-15-16-7-5-13-31-14-6-10-19(25(16)31)26(20)35-29(34)24(23)27-30-21-11-3-4-12-22(21)36-27;/h1-4,8-9,11-12,15,30H,5-7,10,13-14H2,(H,33,34);1-4,8-9,11-12,15H,5-7,10,13-14H2,(H,32,33);1H2/b30-27-;;.
What are the key properties of 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-[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;hydrate?
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-[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;hydrate has a molecular weight of 1006.18 g/mol, XLogP of 11.56, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[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;hydrate is sourced from PubChem (CID 158579497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).