2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid

C13H12ClNO3S — CID 20984608

IUPAC2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCOc1ccc(Cl)cc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C13H12ClNO3S/c1-2-5-18-11-4-3-8(14)6-9(11)12-15-10(7-19-12)13(16)17/h3-4,6-7H,2,5H2,1H3,(H,16,17)
InChIKeyLAHHNJXPNXQDJW-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.95
Rot. Bonds5

About 2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid

2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 20984608) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID20984608
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCOc1ccc(Cl)cc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C13H12ClNO3S/c1-2-5-18-11-4-3-8(14)6-9(11)12-15-10(7-19-12)13(16)17/h3-4,6-7H,2,5H2,1H3,(H,16,17)
InChIKeyLAHHNJXPNXQDJW-UHFFFAOYSA-N
XLogP3.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22681192
2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682712
2-(2-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140171
2-[2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988281
5-chloro-2-propoxybenzoyl chloride
CID 12863236
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 59786325
2-[4-(2,4-dichlorophenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680662
2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20990594
2-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 20986632
2-[4-[2-(diethylamino)ethoxy]-3-ethoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 22680767
ethyl 2-(4-chloro-2-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 106819010
2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20994190

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid (CID 20984608) is 2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid is CCCOc1ccc(Cl)cc1-c1nc(C(=O)O)cs1.
What is the InChIKey of 2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is LAHHNJXPNXQDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-2-5-18-11-4-3-8(14)6-9(11)12-15-10(7-19-12)13(16)17/h3-4,6-7H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid?
2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.76 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 20984608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).