3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

C26H27ClN4O4S — CID 57394918

About 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 57394918) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
• PubChem CID: 57394918
• Molecular Formula: C26H27ClN4O4S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.14
• IUPAC Name: 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
• SMILES: CC(C)N1CCc2nc(C(=O)Nc3c(CCC(=O)Nc4ccc(Cl)cc4)cccc3C(=O)O)sc2C1
• InChI: InChI=1S/C26H27ClN4O4S/c1-15(2)31-13-12-20-21(14-31)36-25(29-20)24(33)30-23-16(4-3-5-19(23)26(34)35)6-11-22(32)28-18-9-7-17(27)8-10-18/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,28,32)(H,30,33)(H,34,35)
• InChIKey: JBUSORMBPHOOQB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?

The IUPAC name of 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 57394918) is 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

What is the SMILES notation for 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?

The canonical SMILES for 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is CC(C)N1CCc2nc(C(=O)Nc3c(CCC(=O)Nc4ccc(Cl)cc4)cccc3C(=O)O)sc2C1.

What is the InChIKey of 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?

The InChIKey is JBUSORMBPHOOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-15(2)31-13-12-20-21(14-31)36-25(29-20)24(33)30-23-16(4-3-5-19(23)26(34)35)6-11-22(32)28-18-9-7-17(27)8-10-18/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,28,32)(H,30,33)(H,34,35).

What are the key properties of 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?

3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid has a molecular weight of 527.05 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloroanilino)-3-oxopropyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 57394918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).