2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide

C27H24ClN3O2S2 — CID 18899361

About 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide

2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 18899361) has the molecular formula C27H24ClN3O2S2 and a molecular weight of 522.10 g/mol. Its IUPAC name is 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 18899361
• Molecular Formula: C27H24ClN3O2S2
• Molecular Weight: 522.10 g/mol
• Exact Mass: 521.10
• IUPAC Name: 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: Cc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)n2)cc1
• InChI: InChI=1S/C27H24ClN3O2S2/c1-17-6-10-20(11-7-17)24-16-34-27(30-24)31-26(33)18(2)35-23-5-3-4-22(15-23)29-25(32)14-19-8-12-21(28)13-9-19/h3-13,15-16,18H,14H2,1-2H3,(H,29,32)(H,30,31,33)
• InChIKey: HNTAKUQQTSSAIO-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.10
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide (CID 18899361) is 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide is Cc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)n2)cc1.

What is the InChIKey of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is HNTAKUQQTSSAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2S2/c1-17-6-10-20(11-7-17)24-16-34-27(30-24)31-26(33)18(2)35-23-5-3-4-22(15-23)29-25(32)14-19-8-12-21(28)13-9-19/h3-13,15-16,18H,14H2,1-2H3,(H,29,32)(H,30,31,33).

What are the key properties of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide?

2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 522.10 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 18899361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).