3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid

C16H11Cl2NO2S — CID 118075224

IUPAC3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=NC(c3ccc(Cl)cc3Cl)CS2)c1
InChIInChI=1S/C16H11Cl2NO2S/c17-11-4-5-12(13(18)7-11)14-8-22-15(19-14)9-2-1-3-10(6-9)16(20)21/h1-7,14H,8H2,(H,20,21)
InChIKeyAWYBYACKZGYOER-UHFFFAOYSA-N
MW352.24 g/mol
LogP4.93
Rot. Bonds3

About 3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid

3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid (PubChem CID 118075224) has the molecular formula C16H11Cl2NO2S and a molecular weight of 352.24 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid
PubChem CID118075224
Molecular FormulaC16H11Cl2NO2S
Molecular Weight352.24 g/mol
Exact Mass350.99
IUPAC Name3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=NC(c3ccc(Cl)cc3Cl)CS2)c1
InChIInChI=1S/C16H11Cl2NO2S/c17-11-4-5-12(13(18)7-11)14-8-22-15(19-14)9-2-1-3-10(6-9)16(20)21/h1-7,14H,8H2,(H,20,21)
InChIKeyAWYBYACKZGYOER-UHFFFAOYSA-N
XLogP4.93
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3H-isoindol-1-ylsulfanyl)ethyl 2,4-dichlorobenzoate
CID 58726922

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid (CID 118075224) is 3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1cccc(C2=NC(c3ccc(Cl)cc3Cl)CS2)c1.
What is the InChIKey of 3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is AWYBYACKZGYOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2S/c17-11-4-5-12(13(18)7-11)14-8-22-15(19-14)9-2-1-3-10(6-9)16(20)21/h1-7,14H,8H2,(H,20,21).
What are the key properties of 3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid?
3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 352.24 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 118075224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).