2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid

C15H16N4O5S3 — CID 141182661

IUPAC2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)c2csc(N3C(=O)CNC3S)n2)cc1
InChIInChI=1S/C15H16N4O5S3/c1-8-2-4-9(5-3-8)27(23,24)18-12(13(21)22)10-7-26-15(17-10)19-11(20)6-16-14(19)25/h2-5,7,12,14,16,18,25H,6H2,1H3,(H,21,22)
InChIKeyHOOULNOUYJJJRE-UHFFFAOYSA-N
MW428.52 g/mol
LogP0.71
Rot. Bonds6

About 2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid

2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 141182661) has the molecular formula C15H16N4O5S3 and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID141182661
Molecular FormulaC15H16N4O5S3
Molecular Weight428.52 g/mol
Exact Mass428.03
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)c2csc(N3C(=O)CNC3S)n2)cc1
InChIInChI=1S/C15H16N4O5S3/c1-8-2-4-9(5-3-8)27(23,24)18-12(13(21)22)10-7-26-15(17-10)19-11(20)6-16-14(19)25/h2-5,7,12,14,16,18,25H,6H2,1H3,(H,21,22)
InChIKeyHOOULNOUYJJJRE-UHFFFAOYSA-N
XLogP0.71
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 87040272
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
N'-(4-methylphenyl)sulfonyl-2-(2-morpholin-4-yl-1,3-thiazol-4-yl)acetohydrazide
CID 8505665
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565652
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2R)-N-butyl-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 102010985
4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid
CID 11199818
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid
CID 159640251
1-[2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 16827166

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid (CID 141182661) is 2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid is Cc1ccc(S(=O)(=O)NC(C(=O)O)c2csc(N3C(=O)CNC3S)n2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HOOULNOUYJJJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S3/c1-8-2-4-9(5-3-8)27(23,24)18-12(13(21)22)10-7-26-15(17-10)19-11(20)6-16-14(19)25/h2-5,7,12,14,16,18,25H,6H2,1H3,(H,21,22).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid?
2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 428.52 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-2-[2-(5-oxo-2-sulfanylimidazolidin-1-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 141182661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).