1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C28H23ClN2O4S — CID 78057650

IUPAC1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1ncsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C28H23ClN2O4S/c1-17(22-4-2-3-5-23(22)29)35-27(34)31-25-24(36-16-30-25)20-8-6-18(7-9-20)19-10-12-21(13-11-19)28(14-15-28)26(32)33/h2-13,16-17H,14-15H2,1H3,(H,31,34)(H,32,33)
InChIKeyAQWQWQXNNBILOG-UHFFFAOYSA-N
MW519.02 g/mol
LogP7.56
Rot. Bonds7

About 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 78057650) has the molecular formula C28H23ClN2O4S and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID78057650
Molecular FormulaC28H23ClN2O4S
Molecular Weight519.02 g/mol
Exact Mass518.11
IUPAC Name1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1ncsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C28H23ClN2O4S/c1-17(22-4-2-3-5-23(22)29)35-27(34)31-25-24(36-16-30-25)20-8-6-18(7-9-20)19-10-12-21(13-11-19)28(14-15-28)26(32)33/h2-13,16-17H,14-15H2,1H3,(H,31,34)(H,32,33)
InChIKeyAQWQWQXNNBILOG-UHFFFAOYSA-N
XLogP7.56
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic 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

1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89451922
1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89452175
1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118599505
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057905
1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480375
3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 71265643
4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid
CID 71266655
1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane
CID 159705513
1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78058000
sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144533996
1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid
CID 78057819
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid
CID 78057960

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 78057650) is 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1ncsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1Cl.
What is the InChIKey of 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is AQWQWQXNNBILOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O4S/c1-17(22-4-2-3-5-23(22)29)35-27(34)31-25-24(36-16-30-25)20-8-6-18(7-9-20)19-10-12-21(13-11-19)28(14-15-28)26(32)33/h2-13,16-17H,14-15H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 519.02 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 78057650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).