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

C25H21Cl2N3O2S — CID 156849001

IUPAC2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid
SMILESCC(C)Cc1sc(Nc2nccc(-c3ccccc3)c2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O2S/c1-14(2)12-20-22(16-8-9-18(26)19(27)13-16)29-25(33-20)30-23-21(24(31)32)17(10-11-28-23)15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyVHDMZFMRXJUXNH-UHFFFAOYSA-N
MW498.44 g/mol
LogP7.82
Rot. Bonds7

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

2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid (PubChem CID 156849001) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid
PubChem CID156849001
Molecular FormulaC25H21Cl2N3O2S
Molecular Weight498.44 g/mol
Exact Mass497.07
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid
SMILESCC(C)Cc1sc(Nc2nccc(-c3ccccc3)c2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O2S/c1-14(2)12-20-22(16-8-9-18(26)19(27)13-16)29-25(33-20)30-23-21(24(31)32)17(10-11-28-23)15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyVHDMZFMRXJUXNH-UHFFFAOYSA-N
XLogP7.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid
CID 156849389
methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate
CID 156850124
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 156850214
5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849750
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 167681643
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid
CID 166727668
2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489081
5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849609
2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane
CID 156850176
[5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate
CID 166023428
sodium;4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carbonitrile;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;3-fluoropyridine-2-carbonitrile;hydroxide
CID 167613634
ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate
CID 156849088

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid (CID 156849001) is 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid is CC(C)Cc1sc(Nc2nccc(-c3ccccc3)c2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid?
The InChIKey is VHDMZFMRXJUXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c1-14(2)12-20-22(16-8-9-18(26)19(27)13-16)29-25(33-20)30-23-21(24(31)32)17(10-11-28-23)15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid?
2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid has a molecular weight of 498.44 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid is sourced from PubChem (CID 156849001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).