3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid

C24H20Cl2N2O2S2 — CID 156849389

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)Cc1sc(Nc2cc(-c3ccccc3)sc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H20Cl2N2O2S2/c1-13(2)10-20-21(15-8-9-16(25)17(26)11-15)28-24(32-20)27-18-12-19(31-22(18)23(29)30)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyCHWFJXCDRBUVTO-UHFFFAOYSA-N
MW503.48 g/mol
LogP8.49
Rot. Bonds7

About 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 156849389) has the molecular formula C24H20Cl2N2O2S2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID156849389
Molecular FormulaC24H20Cl2N2O2S2
Molecular Weight503.48 g/mol
Exact Mass502.03
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)Cc1sc(Nc2cc(-c3ccccc3)sc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H20Cl2N2O2S2/c1-13(2)10-20-21(15-8-9-16(25)17(26)11-15)28-24(32-20)27-18-12-19(31-22(18)23(29)30)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyCHWFJXCDRBUVTO-UHFFFAOYSA-N
XLogP8.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid (CID 156849389) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid is CC(C)Cc1sc(Nc2cc(-c3ccccc3)sc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is CHWFJXCDRBUVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O2S2/c1-13(2)10-20-21(15-8-9-16(25)17(26)11-15)28-24(32-20)27-18-12-19(31-22(18)23(29)30)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid?
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 503.48 g/mol, XLogP of 8.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 156849389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).