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

C28H22F2N4O2S2 — CID 46295976

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

3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 46295976) has the molecular formula C28H22F2N4O2S2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• PubChem CID: 46295976
• Molecular Formula: C28H22F2N4O2S2
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.12
• IUPAC Name: 3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• SMILES: O=C(Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3F)c12)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H22F2N4O2S2/c29-18-9-11-19(12-10-18)31-13-15-32(16-14-31)24(35)17-33-26-25(20-5-1-3-7-22(20)30)38-28(37)34(26)23-8-4-2-6-21(23)27(33)36/h1-12H,13-17H2
• InChIKey: WOWCADCTEAOFHP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 49.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.34
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 3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The IUPAC name of 3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 46295976) is 3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

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

The canonical SMILES for 3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is O=C(Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3F)c12)N1CCN(c2ccc(F)cc2)CC1.

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

The InChIKey is WOWCADCTEAOFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O2S2/c29-18-9-11-19(12-10-18)31-13-15-32(16-14-31)24(35)17-33-26-25(20-5-1-3-7-22(20)30)38-28(37)34(26)23-8-4-2-6-21(23)27(33)36/h1-12H,13-17H2.

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

3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 548.64 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 46295976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).