4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

C17H19N3O4S2 — CID 22785094

IUPAC4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCc1csc(NC(=O)C(C)Sc2ccc(NC(=O)CCC(=O)O)cc2)n1
InChIInChI=1S/C17H19N3O4S2/c1-10-9-25-17(18-10)20-16(24)11(2)26-13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-6,9,11H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,18,20,24)
InChIKeyFBDFORRSACWPGM-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.37
Rot. Bonds8

About 4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22785094) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID22785094
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCc1csc(NC(=O)C(C)Sc2ccc(NC(=O)CCC(=O)O)cc2)n1
InChIInChI=1S/C17H19N3O4S2/c1-10-9-25-17(18-10)20-16(24)11(2)26-13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-6,9,11H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,18,20,24)
InChIKeyFBDFORRSACWPGM-UHFFFAOYSA-N
XLogP3.37
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 19713290
4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
CID 22786241
4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 19713296
N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18912789
4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784980
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413
4-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786253
N-(4-bromophenyl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide
CID 71946726
4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid
CID 19713324
4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786254
4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid
CID 22786304
4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897042

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 22785094) is 4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is Cc1csc(NC(=O)C(C)Sc2ccc(NC(=O)CCC(=O)O)cc2)n1.
What is the InChIKey of 4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is FBDFORRSACWPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-10-9-25-17(18-10)20-16(24)11(2)26-13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-6,9,11H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,18,20,24).
What are the key properties of 4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 393.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22785094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).