4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide

C17H14N4O2S3 — CID 9441713

IUPAC4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide
SMILESCSc1nn(-c2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc2)c(=S)s1
InChIInChI=1S/C17H14N4O2S3/c1-25-16-20-21(17(24)26-16)13-8-4-11(5-9-13)15(23)19-12-6-2-10(3-7-12)14(18)22/h2-9H,1H3,(H2,18,22)(H,19,23)
InChIKeyAQSRBESMHNUCDH-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.74
Rot. Bonds5

About 4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide

4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide (PubChem CID 9441713) has the molecular formula C17H14N4O2S3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide
PubChem CID9441713
Molecular FormulaC17H14N4O2S3
Molecular Weight402.53 g/mol
Exact Mass402.03
IUPAC Name4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide
SMILESCSc1nn(-c2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc2)c(=S)s1
InChIInChI=1S/C17H14N4O2S3/c1-25-16-20-21(17(24)26-16)13-8-4-11(5-9-13)15(23)19-12-6-2-10(3-7-12)14(18)22/h2-9H,1H3,(H2,18,22)(H,19,23)
InChIKeyAQSRBESMHNUCDH-UHFFFAOYSA-N
XLogP3.74
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4-carbamoylphenyl)benzene-1,4-dicarboxamide
CID 1272826
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide
CID 43025505
(2R)-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7420009
(2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7528771
N-(4-acetamidophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4273005
4-N-(4-acetamidophenyl)benzene-1,4-dicarboxamide
CID 27648779
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55477572
methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 39922153
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 3442211
N-(4-carbamoylphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8885373
N-(4-methylphenyl)-4-(5-methylsulfanyltetrazol-1-yl)benzamide
CID 46377491
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 4833051

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide?
The IUPAC name of 4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide (CID 9441713) is 4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide.
What is the SMILES notation for 4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide?
The canonical SMILES for 4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide is CSc1nn(-c2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc2)c(=S)s1.
What is the InChIKey of 4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide?
The InChIKey is AQSRBESMHNUCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S3/c1-25-16-20-21(17(24)26-16)13-8-4-11(5-9-13)15(23)19-12-6-2-10(3-7-12)14(18)22/h2-9H,1H3,(H2,18,22)(H,19,23).
What are the key properties of 4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide?
4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide has a molecular weight of 402.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide is sourced from PubChem (CID 9441713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).