4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

C18H16N4O3S2 — CID 2490212

IUPAC4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)c1
InChIInChI=1S/C18H16N4O3S2/c1-11-3-2-4-14(9-11)20-17-21-22-18(27-17)26-10-15(23)19-13-7-5-12(6-8-13)16(24)25/h2-9H,10H2,1H3,(H,19,23)(H,20,21)(H,24,25)
InChIKeyLFEVDFNYMWKMJP-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.02
Rot. Bonds7

About 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2490212) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID2490212
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)c1
InChIInChI=1S/C18H16N4O3S2/c1-11-3-2-4-14(9-11)20-17-21-22-18(27-17)26-10-15(23)19-13-7-5-12(6-8-13)16(24)25/h2-9H,10H2,1H3,(H,19,23)(H,20,21)(H,24,25)
InChIKeyLFEVDFNYMWKMJP-UHFFFAOYSA-N
XLogP4.02
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzoic acid
CID 1071305
2-[[5-[2-(2,6-Dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 1962541
4-[[2-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2568254
4-(5-((2-((2,6-dimethylphenyl)amino)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 1386085
4-[5-({2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-oxoethyl}sulfanyl)-1H-tetrazol-1-yl]benzoic acid
CID 2284170
4-[[2-[[5-[(4-Fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2562147
Methyl 4-[({5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-YL}carbamoyl)amino]benzoate
CID 16016803
4-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoic acid
CID 700552
3-[[2-[[5-(2,4-Dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid
CID 2395045
3-({[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)-4-methylbenzoic acid
CID 3163278
4-(5-{[2-oxo-2-(phenylamino)ethyl]sulfanyl}-1H-tetrazol-1-yl)benzoic acid
CID 1323900
4-[5-({2-[(4-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-1H-tetrazol-1-yl]benzoic acid
CID 1071303

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 2490212) is 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)c1.
What is the InChIKey of 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is LFEVDFNYMWKMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-11-3-2-4-14(9-11)20-17-21-22-18(27-17)26-10-15(23)19-13-7-5-12(6-8-13)16(24)25/h2-9H,10H2,1H3,(H,19,23)(H,20,21)(H,24,25).
What are the key properties of 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 400.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2490212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).