N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C24H18N4O2S2 — CID 34288911

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 34288911) has the molecular formula C24H18N4O2S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
• PubChem CID: 34288911
• Molecular Formula: C24H18N4O2S2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.09
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
• SMILES: O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C24H18N4O2S2/c29-21(12-13-28-23(30)17-8-1-2-9-18(17)27-24(28)31)25-16-7-5-6-15(14-16)22-26-19-10-3-4-11-20(19)32-22/h1-11,14H,12-13H2,(H,25,29)(H,27,31)
• InChIKey: VVZBRENMARGOMS-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	5.36
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 N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 34288911) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(-c2nc3ccccc3s2)c1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?

The InChIKey is VVZBRENMARGOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S2/c29-21(12-13-28-23(30)17-8-1-2-9-18(17)27-24(28)31)25-16-7-5-6-15(14-16)22-26-19-10-3-4-11-20(19)32-22/h1-11,14H,12-13H2,(H,25,29)(H,27,31).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 458.57 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 34288911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).