N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H17ClN4O2S2 — CID 24575721

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24575721) has the molecular formula C22H17ClN4O2S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 24575721
• Molecular Formula: C22H17ClN4O2S2
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.05
• IUPAC Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)ccc2c1=O
• InChI: InChI=1S/C22H17ClN4O2S2/c1-2-9-27-20(29)17-8-5-14(11-18(17)25-22(27)30)19(28)26-21-24-12-16(31-21)10-13-3-6-15(23)7-4-13/h2-8,11-12H,1,9-10H2,(H,25,30)(H,24,26,28)
• InChIKey: AKJSSZIBNWNRHV-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24575721) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

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

The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)ccc2c1=O.

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

The InChIKey is AKJSSZIBNWNRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S2/c1-2-9-27-20(29)17-8-5-14(11-18(17)25-22(27)30)19(28)26-21-24-12-16(31-21)10-13-3-6-15(23)7-4-13/h2-8,11-12H,1,9-10H2,(H,25,30)(H,24,26,28).

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

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24575721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).