9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one

C23H14N4OS3 — CID 10671581

IUPAC9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
SMILESCc1c2ccccc2nc2sc3c(=O)n(-c4nc(-c5ccccc5)cs4)c(=S)[nH]c3c12
InChIInChI=1S/C23H14N4OS3/c1-12-14-9-5-6-10-15(14)24-20-17(12)18-19(31-20)21(28)27(22(29)26-18)23-25-16(11-30-23)13-7-3-2-4-8-13/h2-11H,1H3,(H,26,29)
InChIKeyZIUSNTUPPHEMGV-UHFFFAOYSA-N
MW458.59 g/mol
LogP6.24
Rot. Bonds2

About 9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one

9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one (PubChem CID 10671581) has the molecular formula C23H14N4OS3 and a molecular weight of 458.59 g/mol. Its IUPAC name is 9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one.

Molecular Properties

Compound Name9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
PubChem CID10671581
Molecular FormulaC23H14N4OS3
Molecular Weight458.59 g/mol
Exact Mass458.03
IUPAC Name9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
SMILESCc1c2ccccc2nc2sc3c(=O)n(-c4nc(-c5ccccc5)cs4)c(=S)[nH]c3c12
InChIInChI=1S/C23H14N4OS3/c1-12-14-9-5-6-10-15(14)24-20-17(12)18-19(31-20)21(28)27(22(29)26-18)23-25-16(11-30-23)13-7-3-2-4-8-13/h2-11H,1H3,(H,26,29)
InChIKeyZIUSNTUPPHEMGV-UHFFFAOYSA-N
XLogP6.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 101005680
11-(4-methoxyphenyl)-5-(3-methylphenyl)-13-phenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 10577547
5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione
CID 15475068
2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one
CID 3000610
3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-quinazoline-2,4-dione
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3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 135017548
2-(4-phenyl-1,3-thiazol-2-yl)thiadiazolo[5,4-b]indole;hydrobromide
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(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 794169
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 11494754
2-(2-methylquinolin-4-yl)-4-phenyl-1,3-thiazole
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Frequently Asked Questions

What is the IUPAC name of 9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
The IUPAC name of 9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one (CID 10671581) is 9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one.
What is the SMILES notation for 9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
The canonical SMILES for 9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one is Cc1c2ccccc2nc2sc3c(=O)n(-c4nc(-c5ccccc5)cs4)c(=S)[nH]c3c12.
What is the InChIKey of 9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
The InChIKey is ZIUSNTUPPHEMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4OS3/c1-12-14-9-5-6-10-15(14)24-20-17(12)18-19(31-20)21(28)27(22(29)26-18)23-25-16(11-30-23)13-7-3-2-4-8-13/h2-11H,1H3,(H,26,29).
What are the key properties of 9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one has a molecular weight of 458.59 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one is sourced from PubChem (CID 10671581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).