3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid

C24H22ClN3O2S2 — CID 170206012

IUPAC3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid
SMILESCc1ccc(-c2nc(Nc3cc(-c4cccnc4)sc3C(=O)O)sc2CC(C)C)cc1Cl
InChIInChI=1S/C24H22ClN3O2S2/c1-13(2)9-20-21(15-7-6-14(3)17(25)10-15)28-24(32-20)27-18-11-19(31-22(18)23(29)30)16-5-4-8-26-12-16/h4-8,10-13H,9H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXJVGVQQUAOYDLF-UHFFFAOYSA-N
MW484.05 g/mol
LogP7.54
Rot. Bonds7

About 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid

3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid (PubChem CID 170206012) has the molecular formula C24H22ClN3O2S2 and a molecular weight of 484.05 g/mol. Its IUPAC name is 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid
PubChem CID170206012
Molecular FormulaC24H22ClN3O2S2
Molecular Weight484.05 g/mol
Exact Mass483.08
IUPAC Name3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid
SMILESCc1ccc(-c2nc(Nc3cc(-c4cccnc4)sc3C(=O)O)sc2CC(C)C)cc1Cl
InChIInChI=1S/C24H22ClN3O2S2/c1-13(2)9-20-21(15-7-6-14(3)17(25)10-15)28-24(32-20)27-18-11-19(31-22(18)23(29)30)16-5-4-8-26-12-16/h4-8,10-13H,9H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXJVGVQQUAOYDLF-UHFFFAOYSA-N
XLogP7.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.05
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid (CID 170206012) is 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid is Cc1ccc(-c2nc(Nc3cc(-c4cccnc4)sc3C(=O)O)sc2CC(C)C)cc1Cl.
What is the InChIKey of 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid?
The InChIKey is XJVGVQQUAOYDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S2/c1-13(2)9-20-21(15-7-6-14(3)17(25)10-15)28-24(32-20)27-18-11-19(31-22(18)23(29)30)16-5-4-8-26-12-16/h4-8,10-13H,9H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid?
3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid has a molecular weight of 484.05 g/mol, XLogP of 7.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyridin-3-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 170206012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).