2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C24H21F3N6OS2 — CID 4121859

About 2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 4121859) has the molecular formula C24H21F3N6OS2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 4121859
• Molecular Formula: C24H21F3N6OS2
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.12
• IUPAC Name: 2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• SMILES: O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C24H21F3N6OS2/c25-24(26,27)15-4-3-5-17(12-15)32-8-10-33(11-9-32)20(34)13-16-14-36-23(28-16)31-21-18-6-1-2-7-19(18)29-22(35)30-21/h1-7,12,14H,8-11,13H2,(H2,28,29,30,31,35)
• InChIKey: JXVXAPGFAMTKIN-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.40
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 2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 4121859) is 2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

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

The InChIKey is JXVXAPGFAMTKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6OS2/c25-24(26,27)15-4-3-5-17(12-15)32-8-10-33(11-9-32)20(34)13-16-14-36-23(28-16)31-21-18-6-1-2-7-19(18)29-22(35)30-21/h1-7,12,14H,8-11,13H2,(H2,28,29,30,31,35).

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

2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 530.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4121859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).