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

C19H19NO2S — CID 70962198

IUPAC3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid
SMILESCC(C)c1ccc(C2=NCC(c3cccc(C(=O)O)c3)S2)cc1
InChIInChI=1S/C19H19NO2S/c1-12(2)13-6-8-14(9-7-13)18-20-11-17(23-18)15-4-3-5-16(10-15)19(21)22/h3-10,12,17H,11H2,1-2H3,(H,21,22)
InChIKeyYHACRERAGYASLN-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.74
Rot. Bonds4

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

3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid (PubChem CID 70962198) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid
PubChem CID70962198
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid
SMILESCC(C)c1ccc(C2=NCC(c3cccc(C(=O)O)c3)S2)cc1
InChIInChI=1S/C19H19NO2S/c1-12(2)13-6-8-14(9-7-13)18-20-11-17(23-18)15-4-3-5-16(10-15)19(21)22/h3-10,12,17H,11H2,1-2H3,(H,21,22)
InChIKeyYHACRERAGYASLN-UHFFFAOYSA-N
XLogP4.74
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid (CID 70962198) is 3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid is CC(C)c1ccc(C2=NCC(c3cccc(C(=O)O)c3)S2)cc1.
What is the InChIKey of 3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid?
The InChIKey is YHACRERAGYASLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-12(2)13-6-8-14(9-7-13)18-20-11-17(23-18)15-4-3-5-16(10-15)19(21)22/h3-10,12,17H,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid?
3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid has a molecular weight of 325.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid is sourced from PubChem (CID 70962198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).