3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide

C22H17F3N4O2S2 — CID 37038281

About 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide

3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide (PubChem CID 37038281) has the molecular formula C22H17F3N4O2S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide
• PubChem CID: 37038281
• Molecular Formula: C22H17F3N4O2S2
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.07
• IUPAC Name: 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide
• SMILES: CCn1c(=S)[nH]c2cc(C(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)ccc2c1=O
• InChI: InChI=1S/C22H17F3N4O2S2/c1-2-29-19(31)16-7-6-13(10-17(16)27-21(29)32)18(30)28-20-26-11-15(33-20)9-12-4-3-5-14(8-12)22(23,24)25/h3-8,10-11H,2,9H2,1H3,(H,27,32)(H,26,28,30)
• InChIKey: OBWLTILBHBWOFP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide?

The IUPAC name of 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide (CID 37038281) is 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide.

What is the SMILES notation for 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide?

The canonical SMILES for 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)ccc2c1=O.

What is the InChIKey of 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide?

The InChIKey is OBWLTILBHBWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S2/c1-2-29-19(31)16-7-6-13(10-17(16)27-21(29)32)18(30)28-20-26-11-15(33-20)9-12-4-3-5-14(8-12)22(23,24)25/h3-8,10-11H,2,9H2,1H3,(H,27,32)(H,26,28,30).

What are the key properties of 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide?

3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 37038281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).