2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid

C13H11Cl3N2O4S2 — CID 87500045

IUPAC2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)sc1C(C)C(=O)O
InChIInChI=1S/C13H11Cl3N2O4S2/c1-5(12(19)20)10-6(2)17-13(23-10)18-24(21,22)11-8(15)3-7(14)4-9(11)16/h3-5H,1-2H3,(H,17,18)(H,19,20)
InChIKeyYIZMAZMYSWVVKH-UHFFFAOYSA-N
MW429.73 g/mol
LogP4.40
Rot. Bonds5

About 2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid

2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 87500045) has the molecular formula C13H11Cl3N2O4S2 and a molecular weight of 429.73 g/mol. Its IUPAC name is 2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid
PubChem CID87500045
Molecular FormulaC13H11Cl3N2O4S2
Molecular Weight429.73 g/mol
Exact Mass427.92
IUPAC Name2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)sc1C(C)C(=O)O
InChIInChI=1S/C13H11Cl3N2O4S2/c1-5(12(19)20)10-6(2)17-13(23-10)18-24(21,22)11-8(15)3-7(14)4-9(11)16/h3-5H,1-2H3,(H,17,18)(H,19,20)
InChIKeyYIZMAZMYSWVVKH-UHFFFAOYSA-N
XLogP4.40
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.73
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid (CID 87500045) is 2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid is Cc1nc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)sc1C(C)C(=O)O.
What is the InChIKey of 2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is YIZMAZMYSWVVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O4S2/c1-5(12(19)20)10-6(2)17-13(23-10)18-24(21,22)11-8(15)3-7(14)4-9(11)16/h3-5H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid?
2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 429.73 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 87500045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).