N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C24H19N5O2S4 — CID 53265042

IUPACN-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2c(C#N)sc(=S)n2-c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C24H19N5O2S4/c1-2-11-28-22(31)19-15-9-6-10-16(15)34-21(19)27-23(28)33-13-18(30)26-20-17(12-25)35-24(32)29(20)14-7-4-3-5-8-14/h2-5,7-8H,1,6,9-11,13H2,(H,26,30)
InChIKeyGHKCECLNBMMQHV-UHFFFAOYSA-N
MW537.72 g/mol
LogP5.32
Rot. Bonds7

About N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 53265042) has the molecular formula C24H19N5O2S4 and a molecular weight of 537.72 g/mol. Its IUPAC name is N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
PubChem CID53265042
Molecular FormulaC24H19N5O2S4
Molecular Weight537.72 g/mol
Exact Mass537.04
IUPAC NameN-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2c(C#N)sc(=S)n2-c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C24H19N5O2S4/c1-2-11-28-22(31)19-15-9-6-10-16(15)34-21(19)27-23(28)33-13-18(30)26-20-17(12-25)35-24(32)29(20)14-7-4-3-5-8-14/h2-5,7-8H,1,6,9-11,13H2,(H,26,30)
InChIKeyGHKCECLNBMMQHV-UHFFFAOYSA-N
XLogP5.32
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide with MolForge

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Related Compounds

4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N,3-diphenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 53265214
ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 53265039
ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 53265213
N-(4-methylphenyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1036455
N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2699653
N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 53265084
(2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 2241073
2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1305996
2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4303075
2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2383500
N-cyclopropyl-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2679974
N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 3597654

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 53265042) is N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(C#N)sc(=S)n2-c2ccccc2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The InChIKey is GHKCECLNBMMQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S4/c1-2-11-28-22(31)19-15-9-6-10-16(15)34-21(19)27-23(28)33-13-18(30)26-20-17(12-25)35-24(32)29(20)14-7-4-3-5-8-14/h2-5,7-8H,1,6,9-11,13H2,(H,26,30).
What are the key properties of N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 537.72 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 53265042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).