1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone

C24H23ClN6OS2 — CID 4121858

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone (PubChem CID 4121858) has the molecular formula C24H23ClN6OS2 and a molecular weight of 511.08 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone
• PubChem CID: 4121858
• Molecular Formula: C24H23ClN6OS2
• Molecular Weight: 511.08 g/mol
• Exact Mass: 510.11
• IUPAC Name: 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone
• SMILES: Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)CC1
• InChI: InChI=1S/C24H23ClN6OS2/c1-15-6-7-16(25)12-20(15)30-8-10-31(11-9-30)21(32)13-17-14-34-24(26-17)29-22-18-4-2-3-5-19(18)27-23(33)28-22/h2-7,12,14H,8-11,13H2,1H3,(H2,26,27,28,29,33)
• InChIKey: AMDBYMRCWKUTGJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.08
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?

The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone (CID 4121858) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone.

What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?

The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone is Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)CC1.

What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?

The InChIKey is AMDBYMRCWKUTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6OS2/c1-15-6-7-16(25)12-20(15)30-8-10-31(11-9-30)21(32)13-17-14-34-24(26-17)29-22-18-4-2-3-5-19(18)27-23(33)28-22/h2-7,12,14H,8-11,13H2,1H3,(H2,26,27,28,29,33).

What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone has a molecular weight of 511.08 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 4121858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).