2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid

C23H18Cl2N4O2S — CID 156849536

IUPAC2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(-c3ccccn3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2N4O2S/c1-12(2)20-19(13-6-7-16(24)17(25)10-13)28-23(32-20)29-21-15(22(30)31)9-14(11-27-21)18-5-3-4-8-26-18/h3-12H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyQLMVIHHKYZPGAC-UHFFFAOYSA-N
MW485.40 g/mol
LogP7.14
Rot. Bonds6

About 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid

2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid (PubChem CID 156849536) has the molecular formula C23H18Cl2N4O2S and a molecular weight of 485.40 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid
PubChem CID156849536
Molecular FormulaC23H18Cl2N4O2S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(-c3ccccn3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2N4O2S/c1-12(2)20-19(13-6-7-16(24)17(25)10-13)28-23(32-20)29-21-15(22(30)31)9-14(11-27-21)18-5-3-4-8-26-18/h3-12H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyQLMVIHHKYZPGAC-UHFFFAOYSA-N
XLogP7.14
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 57.14
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-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid (CID 156849536) is 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncc(-c3ccccn3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid?
The InChIKey is QLMVIHHKYZPGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2S/c1-12(2)20-19(13-6-7-16(24)17(25)10-13)28-23(32-20)29-21-15(22(30)31)9-14(11-27-21)18-5-3-4-8-26-18/h3-12H,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid?
2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid has a molecular weight of 485.40 g/mol, XLogP of 7.14, 6 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-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 156849536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).