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

C22H22N4O4S3 — CID 18898534

IUPAC2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCSc1nsc(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)n1
InChIInChI=1S/C22H22N4O4S3/c1-3-17(19(28)24-21-25-22(26-33-21)31-4-2)32-14-9-7-8-13(12-14)23-18(27)15-10-5-6-11-16(15)20(29)30/h5-12,17H,3-4H2,1-2H3,(H,23,27)(H,29,30)(H,24,25,26,28)
InChIKeyLRBBHLZVYBZMKY-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.11
Rot. Bonds10

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

2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18898534) has the molecular formula C22H22N4O4S3 and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18898534
Molecular FormulaC22H22N4O4S3
Molecular Weight502.64 g/mol
Exact Mass502.08
IUPAC Name2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCSc1nsc(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)n1
InChIInChI=1S/C22H22N4O4S3/c1-3-17(19(28)24-21-25-22(26-33-21)31-4-2)32-14-9-7-8-13(12-14)23-18(27)15-10-5-6-11-16(15)20(29)30/h5-12,17H,3-4H2,1-2H3,(H,23,27)(H,29,30)(H,24,25,26,28)
InChIKeyLRBBHLZVYBZMKY-UHFFFAOYSA-N
XLogP5.11
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898552
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19318044
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18912826
2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784810
2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784848
2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide
CID 18912340
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895721
N-[(Z)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320366
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
5-[2-[3-[(2-carboxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18895753
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18898534) is 2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCSc1nsc(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)n1.
What is the InChIKey of 2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is LRBBHLZVYBZMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S3/c1-3-17(19(28)24-21-25-22(26-33-21)31-4-2)32-14-9-7-8-13(12-14)23-18(27)15-10-5-6-11-16(15)20(29)30/h5-12,17H,3-4H2,1-2H3,(H,23,27)(H,29,30)(H,24,25,26,28).
What are the key properties of 2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 502.64 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18898534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).