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

C17H12ClNO4S2 — CID 59820493

IUPAC2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(S(=O)(=O)c2cnc(-c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C17H12ClNO4S2/c18-13-6-4-12(5-7-13)17-19-10-16(24-17)25(22,23)14-3-1-2-11(8-14)9-15(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyBOJZMDWYZUJLIM-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.92
Rot. Bonds5

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

2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid (PubChem CID 59820493) has the molecular formula C17H12ClNO4S2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid
PubChem CID59820493
Molecular FormulaC17H12ClNO4S2
Molecular Weight393.87 g/mol
Exact Mass392.99
IUPAC Name2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(S(=O)(=O)c2cnc(-c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C17H12ClNO4S2/c18-13-6-4-12(5-7-13)17-19-10-16(24-17)25(22,23)14-3-1-2-11(8-14)9-15(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyBOJZMDWYZUJLIM-UHFFFAOYSA-N
XLogP3.92
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid (CID 59820493) is 2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid is O=C(O)Cc1cccc(S(=O)(=O)c2cnc(-c3ccc(Cl)cc3)s2)c1.
What is the InChIKey of 2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid?
The InChIKey is BOJZMDWYZUJLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4S2/c18-13-6-4-12(5-7-13)17-19-10-16(24-17)25(22,23)14-3-1-2-11(8-14)9-15(20)21/h1-8,10H,9H2,(H,20,21).
What are the key properties of 2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid?
2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid has a molecular weight of 393.87 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid is sourced from PubChem (CID 59820493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).