2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid

C18H13Cl2NO4S2 — CID 46230041

IUPAC2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(CS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2NO4S2/c19-12-3-1-11(2-4-12)18-15(9-17(22)23)26-16(21-18)10-27(24,25)14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,22,23)
InChIKeyJQJIHTZBNKHNKC-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.72
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46230041) has the molecular formula C18H13Cl2NO4S2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46230041
Molecular FormulaC18H13Cl2NO4S2
Molecular Weight442.35 g/mol
Exact Mass440.97
IUPAC Name2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(CS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2NO4S2/c19-12-3-1-11(2-4-12)18-15(9-17(22)23)26-16(21-18)10-27(24,25)14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,22,23)
InChIKeyJQJIHTZBNKHNKC-UHFFFAOYSA-N
XLogP4.72
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid (CID 46230041) is 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(CS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is JQJIHTZBNKHNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4S2/c19-12-3-1-11(2-4-12)18-15(9-17(22)23)26-16(21-18)10-27(24,25)14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,22,23).
What are the key properties of 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 442.35 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46230041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).