3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

C24H18ClNO3S — CID 142249318

IUPAC3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2nc(-c3cc(Cl)ccc3OCc3ccccc3)cs2)c1
InChIInChI=1S/C24H18ClNO3S/c25-19-9-10-22(29-14-16-5-2-1-3-6-16)20(13-19)21-15-30-23(26-21)12-17-7-4-8-18(11-17)24(27)28/h1-11,13,15H,12,14H2,(H,27,28)
InChIKeyYQNJGSAYZLUKKG-UHFFFAOYSA-N
MW435.93 g/mol
LogP6.33
Rot. Bonds7

About 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 142249318) has the molecular formula C24H18ClNO3S and a molecular weight of 435.93 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID142249318
Molecular FormulaC24H18ClNO3S
Molecular Weight435.93 g/mol
Exact Mass435.07
IUPAC Name3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2nc(-c3cc(Cl)ccc3OCc3ccccc3)cs2)c1
InChIInChI=1S/C24H18ClNO3S/c25-19-9-10-22(29-14-16-5-2-1-3-6-16)20(13-19)21-15-30-23(26-21)12-17-7-4-8-18(11-17)24(27)28/h1-11,13,15H,12,14H2,(H,27,28)
InChIKeyYQNJGSAYZLUKKG-UHFFFAOYSA-N
XLogP6.33
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127521
3-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967634
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127504
5-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 63356028
3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid
CID 90751599
N-[2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)-4-chlorophenoxy]methyl]benzoyl]amino]ethyl]-3-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 155518326
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127866
1-[4-(5-tert-butyl-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 4036816
N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 59786385
3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid
CID 11154379
5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid
CID 11646506

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (CID 142249318) is 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is O=C(O)c1cccc(Cc2nc(-c3cc(Cl)ccc3OCc3ccccc3)cs2)c1.
What is the InChIKey of 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is YQNJGSAYZLUKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO3S/c25-19-9-10-22(29-14-16-5-2-1-3-6-16)20(13-19)21-15-30-23(26-21)12-17-7-4-8-18(11-17)24(27)28/h1-11,13,15H,12,14H2,(H,27,28).
What are the key properties of 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid has a molecular weight of 435.93 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 142249318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).