2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid

C18H21ClN2O4S — CID 20989993

IUPAC2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc(-c2nc(CC(=O)O)cs2)cc(Cl)c1OCCN1CCCC1
InChIInChI=1S/C18H21ClN2O4S/c1-24-15-9-12(18-20-13(11-26-18)10-16(22)23)8-14(19)17(15)25-7-6-21-4-2-3-5-21/h8-9,11H,2-7,10H2,1H3,(H,22,23)
InChIKeyHMDISLGJGYPRTM-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.57
Rot. Bonds8

About 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 20989993) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID20989993
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc(-c2nc(CC(=O)O)cs2)cc(Cl)c1OCCN1CCCC1
InChIInChI=1S/C18H21ClN2O4S/c1-24-15-9-12(18-20-13(11-26-18)10-16(22)23)8-14(19)17(15)25-7-6-21-4-2-3-5-21/h8-9,11H,2-7,10H2,1H3,(H,22,23)
InChIKeyHMDISLGJGYPRTM-UHFFFAOYSA-N
XLogP3.57
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]acetic acid
CID 4874786
2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 4980358
2-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 106817926
4-[3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-N'-hydroxy-1,3-thiazole-2-carboximidamide;hydrochloride
CID 135753330
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20990950
2-(3-chloro-4,5-dimethoxyphenyl)-4-(methoxymethyl)-1,3-thiazole
CID 107511912
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980592
2-[2-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22682050
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 63631665

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid (CID 20989993) is 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid is COc1cc(-c2nc(CC(=O)O)cs2)cc(Cl)c1OCCN1CCCC1.
What is the InChIKey of 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HMDISLGJGYPRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-24-15-9-12(18-20-13(11-26-18)10-16(22)23)8-14(19)17(15)25-7-6-21-4-2-3-5-21/h8-9,11H,2-7,10H2,1H3,(H,22,23).
What are the key properties of 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 396.90 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 20989993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).