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

C20H19Cl2N3O3S — CID 156848984

IUPAC2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid
SMILESCOc1ccnc(Nc2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)c1C(=O)O
InChIInChI=1S/C20H19Cl2N3O3S/c1-10(2)8-15-17(11-4-5-12(21)13(22)9-11)24-20(29-15)25-18-16(19(26)27)14(28-3)6-7-23-18/h4-7,9-10H,8H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyIQOJCZBCJLNTDW-UHFFFAOYSA-N
MW452.36 g/mol
LogP6.16
Rot. Bonds7

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

2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid (PubChem CID 156848984) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid
PubChem CID156848984
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid
SMILESCOc1ccnc(Nc2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)c1C(=O)O
InChIInChI=1S/C20H19Cl2N3O3S/c1-10(2)8-15-17(11-4-5-12(21)13(22)9-11)24-20(29-15)25-18-16(19(26)27)14(28-3)6-7-23-18/h4-7,9-10H,8H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyIQOJCZBCJLNTDW-UHFFFAOYSA-N
XLogP6.16
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-4-methoxypyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid (CID 156848984) is 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid is COc1ccnc(Nc2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)c1C(=O)O.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid?
The InChIKey is IQOJCZBCJLNTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c1-10(2)8-15-17(11-4-5-12(21)13(22)9-11)24-20(29-15)25-18-16(19(26)27)14(28-3)6-7-23-18/h4-7,9-10H,8H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid?
2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-methoxypyridine-3-carboxylic acid has a molecular weight of 452.36 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 156848984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).