4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

C28H23FN4O2S2 — CID 46295968

About 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 46295968) has the molecular formula C28H23FN4O2S2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• PubChem CID: 46295968
• Molecular Formula: C28H23FN4O2S2
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.12
• IUPAC Name: 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• SMILES: O=C(Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3)c12)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C28H23FN4O2S2/c29-21-11-5-7-13-23(21)30-14-16-31(17-15-30)24(34)18-32-26-25(19-8-2-1-3-9-19)37-28(36)33(26)22-12-6-4-10-20(22)27(32)35/h1-13H,14-18H2
• InChIKey: SMLHVLCKRAFAGV-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 49.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
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 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The IUPAC name of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 46295968) is 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

What is the SMILES notation for 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The canonical SMILES for 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is O=C(Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3)c12)N1CCN(c2ccccc2F)CC1.

What is the InChIKey of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The InChIKey is SMLHVLCKRAFAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2S2/c29-21-11-5-7-13-23(21)30-14-16-31(17-15-30)24(34)18-32-26-25(19-8-2-1-3-9-19)37-28(36)33(26)22-12-6-4-10-20(22)27(32)35/h1-13H,14-18H2.

What are the key properties of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 530.65 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 46295968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).