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

C24H20Cl2N4O3S — CID 166023367

IUPAC2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid
SMILESCOc1cc(-c2cnc(Nc3nc(-c4ccc(Cl)c(Cl)c4)c(C(C)C)s3)c(C(=O)O)c2)ccn1
InChIInChI=1S/C24H20Cl2N4O3S/c1-12(2)21-20(14-4-5-17(25)18(26)9-14)29-24(34-21)30-22-16(23(31)32)8-15(11-28-22)13-6-7-27-19(10-13)33-3/h4-12H,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyZNAUCMIIKQEMSD-UHFFFAOYSA-N
MW515.42 g/mol
LogP7.15
Rot. Bonds7

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

2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid (PubChem CID 166023367) has the molecular formula C24H20Cl2N4O3S and a molecular weight of 515.42 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid
PubChem CID166023367
Molecular FormulaC24H20Cl2N4O3S
Molecular Weight515.42 g/mol
Exact Mass514.06
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid
SMILESCOc1cc(-c2cnc(Nc3nc(-c4ccc(Cl)c(Cl)c4)c(C(C)C)s3)c(C(=O)O)c2)ccn1
InChIInChI=1S/C24H20Cl2N4O3S/c1-12(2)21-20(14-4-5-17(25)18(26)9-14)29-24(34-21)30-22-16(23(31)32)8-15(11-28-22)13-6-7-27-19(10-13)33-3/h4-12H,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyZNAUCMIIKQEMSD-UHFFFAOYSA-N
XLogP7.15
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid (CID 166023367) is 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid is COc1cc(-c2cnc(Nc3nc(-c4ccc(Cl)c(Cl)c4)c(C(C)C)s3)c(C(=O)O)c2)ccn1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid?
The InChIKey is ZNAUCMIIKQEMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3S/c1-12(2)21-20(14-4-5-17(25)18(26)9-14)29-24(34-21)30-22-16(23(31)32)8-15(11-28-22)13-6-7-27-19(10-13)33-3/h4-12H,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid?
2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid has a molecular weight of 515.42 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(2-methoxy-4-pyridinyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 166023367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).