2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid

C14H16N2O3S2 — CID 23857896

IUPAC2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid
SMILESCCC(SC1=NCCS1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H16N2O3S2/c1-2-11(21-14-15-7-8-20-14)12(17)16-10-6-4-3-5-9(10)13(18)19/h3-6,11H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyVPYIRATWLHZHRZ-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.94
Rot. Bonds5

About 2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid

2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid (PubChem CID 23857896) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid
PubChem CID23857896
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid
SMILESCCC(SC1=NCCS1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H16N2O3S2/c1-2-11(21-14-15-7-8-20-14)12(17)16-10-6-4-3-5-9(10)13(18)19/h3-6,11H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyVPYIRATWLHZHRZ-UHFFFAOYSA-N
XLogP2.94
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)butanamide
CID 2939890
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)butanamide
CID 23772212
2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 21230694
N-(5-chloro-2,4-dimethoxyphenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanamide
CID 23830214
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25042188
(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 41056983
N-(2-acetylphenyl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]butanamide
CID 6414174
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23801598
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
ethyl (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-phenylacetate
CID 129370374
N-[(2S)-butan-2-yl]-2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzamide
CID 28570718
2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895733

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid?
The IUPAC name of 2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid (CID 23857896) is 2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid.
What is the SMILES notation for 2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid?
The canonical SMILES for 2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid is CCC(SC1=NCCS1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid?
The InChIKey is VPYIRATWLHZHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-2-11(21-14-15-7-8-20-14)12(17)16-10-6-4-3-5-9(10)13(18)19/h3-6,11H,2,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid?
2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid has a molecular weight of 324.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid is sourced from PubChem (CID 23857896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).