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

C19H18N4O3S2 — CID 2568254

IUPAC4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C19H18N4O3S2/c1-2-12-3-7-15(8-4-12)21-18-22-23-19(28-18)27-11-16(24)20-14-9-5-13(6-10-14)17(25)26/h3-10H,2,11H2,1H3,(H,20,24)(H,21,22)(H,25,26)
InChIKeyPTSQVRJLMJREPI-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.27
Rot. Bonds8

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

4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2568254) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID2568254
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C19H18N4O3S2/c1-2-12-3-7-15(8-4-12)21-18-22-23-19(28-18)27-11-16(24)20-14-9-5-13(6-10-14)17(25)26/h3-10H,2,11H2,1H3,(H,20,24)(H,21,22)(H,25,26)
InChIKeyPTSQVRJLMJREPI-UHFFFAOYSA-N
XLogP4.27
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[5-(4-ethylanilino)-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-(3-Methylanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]amino]benzoic acid
CID 2490212
N-(4-acetylphenyl)-2-({5-[(phenylcarbamoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetamide
CID 16032706
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
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1814432
3-[[2-[[5-(2,4-Dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid
CID 2395045
4-(5-{[2-oxo-2-(phenylamino)ethyl]sulfanyl}-1H-tetrazol-1-yl)benzoic acid
CID 1323900

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 2568254) is 4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is CCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)cc1.
What is the InChIKey of 4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is PTSQVRJLMJREPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-2-12-3-7-15(8-4-12)21-18-22-23-19(28-18)27-11-16(24)20-14-9-5-13(6-10-14)17(25)26/h3-10H,2,11H2,1H3,(H,20,24)(H,21,22)(H,25,26).
What are the key properties of 4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 414.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2568254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).