2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid

C31H17Cl3F9N5O3S2 — CID 87750032

IUPAC2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)C(c1csc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)N(C(=O)Cc1csc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C31H17Cl3F9N5O3S2/c32-20-4-1-13(7-17(20)29(35,36)37)44-27-46-15(11-52-27)9-24(49)48(16-3-6-22(34)19(10-16)31(41,42)43)25(26(50)51)23-12-53-28(47-23)45-14-2-5-21(33)18(8-14)30(38,39)40/h1-8,10-12,25H,9H2,(H,44,46)(H,45,47)(H,50,51)
InChIKeyKRERBQLXTYCYQH-UHFFFAOYSA-N
MW848.98 g/mol
LogP11.51
Rot. Bonds10

About 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid

2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87750032) has the molecular formula C31H17Cl3F9N5O3S2 and a molecular weight of 848.98 g/mol. Its IUPAC name is 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87750032
Molecular FormulaC31H17Cl3F9N5O3S2
Molecular Weight848.98 g/mol
Exact Mass846.97
IUPAC Name2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)C(c1csc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)N(C(=O)Cc1csc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C31H17Cl3F9N5O3S2/c32-20-4-1-13(7-17(20)29(35,36)37)44-27-46-15(11-52-27)9-24(49)48(16-3-6-22(34)19(10-16)31(41,42)43)25(26(50)51)23-12-53-28(47-23)45-14-2-5-21(33)18(8-14)30(38,39)40/h1-8,10-12,25H,9H2,(H,44,46)(H,45,47)(H,50,51)
InChIKeyKRERBQLXTYCYQH-UHFFFAOYSA-N
XLogP11.51
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.98
LogP ≤ 511.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-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-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 59802435
2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-oxopropyl)acetamide
CID 89390536
2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 59802438
2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1-morpholin-4-ylethanone
CID 59802440
ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
2-amino-2-[2-(3-bromo-4-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 104528017
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid
CID 80574105
ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80575899
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 27667849
1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 73295562
2-[2-(quinolin-6-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576847
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791500

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid (CID 87750032) is 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid is O=C(O)C(c1csc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)N(C(=O)Cc1csc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KRERBQLXTYCYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17Cl3F9N5O3S2/c32-20-4-1-13(7-17(20)29(35,36)37)44-27-46-15(11-52-27)9-24(49)48(16-3-6-22(34)19(10-16)31(41,42)43)25(26(50)51)23-12-53-28(47-23)45-14-2-5-21(33)18(8-14)30(38,39)40/h1-8,10-12,25H,9H2,(H,44,46)(H,45,47)(H,50,51).
What are the key properties of 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid?
2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 848.98 g/mol, XLogP of 11.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-[2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]-3-(trifluoromethyl)anilino]-2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87750032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).