2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid

C17H12ClNO3S — CID 42865737

IUPAC2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(OCc3ccccc3)cc2Cl)n1
InChIInChI=1S/C17H12ClNO3S/c18-14-8-12(22-9-11-4-2-1-3-5-11)6-7-13(14)16-19-15(10-23-16)17(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyNBIPTNUGPXYAQQ-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.74
Rot. Bonds5

About 2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid

2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 42865737) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID42865737
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(OCc3ccccc3)cc2Cl)n1
InChIInChI=1S/C17H12ClNO3S/c18-14-8-12(22-9-11-4-2-1-3-5-11)6-7-13(14)16-19-15(10-23-16)17(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyNBIPTNUGPXYAQQ-UHFFFAOYSA-N
XLogP4.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 42865736
2-(2-chloro-4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46066764
2-(2-chloro-4-phenylmethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 92996325
[2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
CID 46068126
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992347
2-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 46066775
N,N-diethyl-2-(2-fluoro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066895
2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39158618
2-[2-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 46068117
[4-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methanamine
CID 3932194
2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988562
2-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46066774

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid (CID 42865737) is 2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2ccc(OCc3ccccc3)cc2Cl)n1.
What is the InChIKey of 2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is NBIPTNUGPXYAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c18-14-8-12(22-9-11-4-2-1-3-5-11)6-7-13(14)16-19-15(10-23-16)17(20)21/h1-8,10H,9H2,(H,20,21).
What are the key properties of 2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid?
2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 345.81 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 42865737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).