4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid

C8H11ClN2O4S2 — CID 61249811

IUPAC4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid
SMILESCc1nc(Cl)sc1S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C8H11ClN2O4S2/c1-5-7(16-8(9)11-5)17(14,15)10-4-2-3-6(12)13/h10H,2-4H2,1H3,(H,12,13)
InChIKeyFPZXWTXCULRCCM-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.25
Rot. Bonds6

About 4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid

4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid (PubChem CID 61249811) has the molecular formula C8H11ClN2O4S2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid
PubChem CID61249811
Molecular FormulaC8H11ClN2O4S2
Molecular Weight298.77 g/mol
Exact Mass297.98
IUPAC Name4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid
SMILESCc1nc(Cl)sc1S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C8H11ClN2O4S2/c1-5-7(16-8(9)11-5)17(14,15)10-4-2-3-6(12)13/h10H,2-4H2,1H3,(H,12,13)
InChIKeyFPZXWTXCULRCCM-UHFFFAOYSA-N
XLogP1.25
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]propanoate
CID 61053412
3-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N,N-dimethylpropanamide
CID 61041117
2-chloro-4-methyl-N-(2-methylsulfanylethyl)-1,3-thiazole-5-sulfonamide
CID 61053561
2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl carbamate
CID 83210333
2-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-5-sulfonamide
CID 61052463
2-chloro-4-methyl-N-(2-phenylethyl)-1,3-thiazole-5-sulfonamide
CID 43456084
3-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-hydroxypropanamide
CID 106173704
2-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-1,3-thiazole-5-sulfonamide
CID 104858839
2-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-4-methyl-1,3-thiazole-5-sulfonamide
CID 103896643
2-chloro-4-methyl-N-(2-methyl-2-methylsulfonylpropyl)-1,3-thiazole-5-sulfonamide
CID 79550454
2-chloro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 62844893
2-chloro-N-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 43415395

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid (CID 61249811) is 4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid is Cc1nc(Cl)sc1S(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid?
The InChIKey is FPZXWTXCULRCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O4S2/c1-5-7(16-8(9)11-5)17(14,15)10-4-2-3-6(12)13/h10H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid?
4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid has a molecular weight of 298.77 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 61249811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).