2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

C16H17ClN2O3S2 — CID 74586473

IUPAC2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C16H17ClN2O3S2/c1-23-7-6-13(16(21)22)19-14(20)8-10-9-24-15(18-10)11-4-2-3-5-12(11)17/h2-5,9,13H,6-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyAHZAAIBOVDQXMA-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.33
Rot. Bonds8

About 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 74586473) has the molecular formula C16H17ClN2O3S2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID74586473
Molecular FormulaC16H17ClN2O3S2
Molecular Weight384.91 g/mol
Exact Mass384.04
IUPAC Name2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C16H17ClN2O3S2/c1-23-7-6-13(16(21)22)19-14(20)8-10-9-24-15(18-10)11-4-2-3-5-12(11)17/h2-5,9,13H,6-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyAHZAAIBOVDQXMA-UHFFFAOYSA-N
XLogP3.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 96565107
(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647560
(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647486
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 39084510
N-[1-(2-chlorophenyl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 43031352
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 43031335
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methoxyacetamide
CID 51279381
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017112
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9457086
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
CID 43237495
N-[(1S)-1-(1-adamantyl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 7669216
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 7667740

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 74586473) is 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AHZAAIBOVDQXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S2/c1-23-7-6-13(16(21)22)19-14(20)8-10-9-24-15(18-10)11-4-2-3-5-12(11)17/h2-5,9,13H,6-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 384.91 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 74586473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).