5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid

C21H21Cl2N3O2S — CID 156849609

IUPAC5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2nc(Nc3ncc(Cl)cc3C(=O)O)sc2CCC(C)C)cc1Cl
InChIInChI=1S/C21H21Cl2N3O2S/c1-11(2)4-7-17-18(13-6-5-12(3)16(23)8-13)25-21(29-17)26-19-15(20(27)28)9-14(22)10-24-19/h5-6,8-11H,4,7H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyBSFDGLMHJPBJNK-UHFFFAOYSA-N
MW450.39 g/mol
LogP6.85
Rot. Bonds7

About 5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid

5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 156849609) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is 5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID156849609
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC Name5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2nc(Nc3ncc(Cl)cc3C(=O)O)sc2CCC(C)C)cc1Cl
InChIInChI=1S/C21H21Cl2N3O2S/c1-11(2)4-7-17-18(13-6-5-12(3)16(23)8-13)25-21(29-17)26-19-15(20(27)28)9-14(22)10-24-19/h5-6,8-11H,4,7H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyBSFDGLMHJPBJNK-UHFFFAOYSA-N
XLogP6.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849750
2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid
CID 156849001
2-[[4-(3-ethoxy-4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489216
2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849050
2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(3-fluorophenyl)pyridine-3-carboxylic acid
CID 156849628
2-[2-(3-chloro-4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1001993
2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 171646447
2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156850169
2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156849739
methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate
CID 167489359
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid
CID 156849389

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (CID 156849609) is 5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is Cc1ccc(-c2nc(Nc3ncc(Cl)cc3C(=O)O)sc2CCC(C)C)cc1Cl.
What is the InChIKey of 5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is BSFDGLMHJPBJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-11(2)4-7-17-18(13-6-5-12(3)16(23)8-13)25-21(29-17)26-19-15(20(27)28)9-14(22)10-24-19/h5-6,8-11H,4,7H2,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 450.39 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 156849609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).