2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid

C18H19ClN2O6S2 — CID 139690557

IUPAC2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid
SMILESO=C(O)CN(c1ccc(CC2SC(O)NC2O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O6S2/c19-12-3-7-14(8-4-12)29(26,27)21(10-16(22)23)13-5-1-11(2-6-13)9-15-17(24)20-18(25)28-15/h1-8,15,17-18,20,24-25H,9-10H2,(H,22,23)
InChIKeyCQSLFDFURAVDAU-UHFFFAOYSA-N
MW458.95 g/mol
LogP1.46
Rot. Bonds7

About 2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid

2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid (PubChem CID 139690557) has the molecular formula C18H19ClN2O6S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid
PubChem CID139690557
Molecular FormulaC18H19ClN2O6S2
Molecular Weight458.95 g/mol
Exact Mass458.04
IUPAC Name2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid
SMILESO=C(O)CN(c1ccc(CC2SC(O)NC2O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O6S2/c19-12-3-7-14(8-4-12)29(26,27)21(10-16(22)23)13-5-1-11(2-6-13)9-15-17(24)20-18(25)28-15/h1-8,15,17-18,20,24-25H,9-10H2,(H,22,23)
InChIKeyCQSLFDFURAVDAU-UHFFFAOYSA-N
XLogP1.46
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]benzenesulfonamide
CID 174431268
2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid
CID 139690525
2-(N-(4-chlorophenyl)sulfonyl-3-fluoroanilino)acetic acid
CID 50890513
2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid
CID 174450460
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetic acid
CID 50892863
4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
CID 50894343
2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-phenylacetamide
CID 1472193
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338759
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(4-ethylphenyl)acetamide
CID 3316873
2-(N-(4-aminophenyl)sulfonylanilino)acetic acid
CID 14423402

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid (CID 139690557) is 2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid is O=C(O)CN(c1ccc(CC2SC(O)NC2O)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid?
The InChIKey is CQSLFDFURAVDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6S2/c19-12-3-7-14(8-4-12)29(26,27)21(10-16(22)23)13-5-1-11(2-6-13)9-15-17(24)20-18(25)28-15/h1-8,15,17-18,20,24-25H,9-10H2,(H,22,23).
What are the key properties of 2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid?
2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid has a molecular weight of 458.95 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 139690557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).