(2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid

C24H18ClF3N4O3S — CID 137082093

IUPAC(2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1nc(O)c(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1
InChIInChI=1S/C24H18ClF3N4O3S/c25-15-5-3-13(17(10-15)24(26,27)28)9-16(12-4-6-18-14(8-12)11-29-31-18)20-21(33)30-23(36-20)32-7-1-2-19(32)22(34)35/h3-6,8,10-11,19,33H,1-2,7,9H2,(H,34,35)/t19-/m0/s1
InChIKeyDVPZIMOGRDZDHC-IBGZPJMESA-N
MW534.95 g/mol
LogP3.98
Rot. Bonds5

About (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 137082093) has the molecular formula C24H18ClF3N4O3S and a molecular weight of 534.95 g/mol. Its IUPAC name is (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID137082093
Molecular FormulaC24H18ClF3N4O3S
Molecular Weight534.95 g/mol
Exact Mass534.07
IUPAC Name(2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1nc(O)c(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1
InChIInChI=1S/C24H18ClF3N4O3S/c25-15-5-3-13(17(10-15)24(26,27)28)9-16(12-4-6-18-14(8-12)11-29-31-18)20-21(33)30-23(36-20)32-7-1-2-19(32)22(34)35/h3-6,8,10-11,19,33H,1-2,7,9H2,(H,34,35)/t19-/m0/s1
InChIKeyDVPZIMOGRDZDHC-IBGZPJMESA-N
XLogP3.98
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-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

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-ol
CID 137094665
(3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
CID 137078395
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol
CID 137083719
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
CID 137156348
1-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid
CID 137062676
5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol
CID 137093463
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-ethylsulfanyl-1,3-thiazol-4-ol
CID 137073006
2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol
CID 137118022
N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide
CID 137095159
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one
CID 137068346
3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one
CID 173048289
1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid
CID 137136839

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid (CID 137082093) is (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1nc(O)c(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1.
What is the InChIKey of (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is DVPZIMOGRDZDHC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H18ClF3N4O3S/c25-15-5-3-13(17(10-15)24(26,27)28)9-16(12-4-6-18-14(8-12)11-29-31-18)20-21(33)30-23(36-20)32-7-1-2-19(32)22(34)35/h3-6,8,10-11,19,33H,1-2,7,9H2,(H,34,35)/t19-/m0/s1.
What are the key properties of (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 534.95 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137082093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).