2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide

C31H26N4O3S3 — CID 19318270

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide
SMILESCOc1ccc2nc(NC(=O)C(Sc3cccc(NC(=S)Nc4ccc(C(C)=O)cc4)c3)c3ccccc3)sc2c1
InChIInChI=1S/C31H26N4O3S3/c1-19(36)20-11-13-22(14-12-20)32-30(39)33-23-9-6-10-25(17-23)40-28(21-7-4-3-5-8-21)29(37)35-31-34-26-16-15-24(38-2)18-27(26)41-31/h3-18,28H,1-2H3,(H2,32,33,39)(H,34,35,37)
InChIKeyCIKAJCLBOHZXNA-UHFFFAOYSA-N
MW598.78 g/mol
LogP7.79
Rot. Bonds9

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide (PubChem CID 19318270) has the molecular formula C31H26N4O3S3 and a molecular weight of 598.78 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide
PubChem CID19318270
Molecular FormulaC31H26N4O3S3
Molecular Weight598.78 g/mol
Exact Mass598.12
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide
SMILESCOc1ccc2nc(NC(=O)C(Sc3cccc(NC(=S)Nc4ccc(C(C)=O)cc4)c3)c3ccccc3)sc2c1
InChIInChI=1S/C31H26N4O3S3/c1-19(36)20-11-13-22(14-12-20)32-30(39)33-23-9-6-10-25(17-23)40-28(21-7-4-3-5-8-21)29(37)35-31-34-26-16-15-24(38-2)18-27(26)41-31/h3-18,28H,1-2H3,(H2,32,33,39)(H,34,35,37)
InChIKeyCIKAJCLBOHZXNA-UHFFFAOYSA-N
XLogP7.79
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.78
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18912982
3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912907
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168949
2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 18912331
N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 21168405
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19320376
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18913126

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide (CID 19318270) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide is COc1ccc2nc(NC(=O)C(Sc3cccc(NC(=S)Nc4ccc(C(C)=O)cc4)c3)c3ccccc3)sc2c1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide?
The InChIKey is CIKAJCLBOHZXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3S3/c1-19(36)20-11-13-22(14-12-20)32-30(39)33-23-9-6-10-25(17-23)40-28(21-7-4-3-5-8-21)29(37)35-31-34-26-16-15-24(38-2)18-27(26)41-31/h3-18,28H,1-2H3,(H2,32,33,39)(H,34,35,37).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide has a molecular weight of 598.78 g/mol, XLogP of 7.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 19318270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).