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

C19H17Cl2N3O2S — CID 156850158

IUPAC2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)Cc1sc(Nc2ncccc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O2S/c1-10(2)8-15-16(11-5-6-13(20)14(21)9-11)23-19(27-15)24-17-12(18(25)26)4-3-7-22-17/h3-7,9-10H,8H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyBEAHVAZRAZOGOF-UHFFFAOYSA-N
MW422.34 g/mol
LogP6.15
Rot. Bonds6

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

2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 156850158) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID156850158
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)Cc1sc(Nc2ncccc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O2S/c1-10(2)8-15-16(11-5-6-13(20)14(21)9-11)23-19(27-15)24-17-12(18(25)26)4-3-7-22-17/h3-7,9-10H,8H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyBEAHVAZRAZOGOF-UHFFFAOYSA-N
XLogP6.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (CID 156850158) is 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is CC(C)Cc1sc(Nc2ncccc2C(=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]pyridine-3-carboxylic acid?
The InChIKey is BEAHVAZRAZOGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-10(2)8-15-16(11-5-6-13(20)14(21)9-11)23-19(27-15)24-17-12(18(25)26)4-3-7-22-17/h3-7,9-10H,8H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 422.34 g/mol, XLogP of 6.15, 6 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 156850158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).