2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C21H20N4O4S3 — CID 22784810

IUPAC2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCSc1nsc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C21H20N4O4S3/c1-3-30-21-24-20(32-25-21)23-17(26)12(2)31-14-10-8-13(9-11-14)22-18(27)15-6-4-5-7-16(15)19(28)29/h4-12H,3H2,1-2H3,(H,22,27)(H,28,29)(H,23,24,25,26)
InChIKeyIUJXWPSYUQWJCV-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.72
Rot. Bonds9

About 2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22784810) has the molecular formula C21H20N4O4S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22784810
Molecular FormulaC21H20N4O4S3
Molecular Weight488.62 g/mol
Exact Mass488.06
IUPAC Name2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCSc1nsc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C21H20N4O4S3/c1-3-30-21-24-20(32-25-21)23-17(26)12(2)31-14-10-8-13(9-11-14)22-18(27)15-6-4-5-7-16(15)19(28)29/h4-12H,3H2,1-2H3,(H,22,27)(H,28,29)(H,23,24,25,26)
InChIKeyIUJXWPSYUQWJCV-UHFFFAOYSA-N
XLogP4.72
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784848
2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898534
2-[[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898552
N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19713406
2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170734
2-[[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713018
N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19715458
N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21170427
2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785226
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19299190
2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 21168769

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22784810) is 2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCSc1nsc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)n1.
What is the InChIKey of 2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is IUJXWPSYUQWJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S3/c1-3-30-21-24-20(32-25-21)23-17(26)12(2)31-14-10-8-13(9-11-14)22-18(27)15-6-4-5-7-16(15)19(28)29/h4-12H,3H2,1-2H3,(H,22,27)(H,28,29)(H,23,24,25,26).
What are the key properties of 2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 488.62 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22784810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).