2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile

C26H18N4O2S2 — CID 2340878

About 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile (PubChem CID 2340878) has the molecular formula C26H18N4O2S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
• PubChem CID: 2340878
• Molecular Formula: C26H18N4O2S2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.09
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
• SMILES: Cc1ccc(-n2c(SCC(O)=C(C#N)c3nc4ccccc4s3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C26H18N4O2S2/c1-16-10-12-17(13-11-16)30-25(32)18-6-2-3-7-20(18)29-26(30)33-15-22(31)19(14-27)24-28-21-8-4-5-9-23(21)34-24/h2-13,31H,15H2,1H3
• InChIKey: HTCSNKVQAUZWKT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 91.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile (CID 2340878) is 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile is Cc1ccc(-n2c(SCC(O)=C(C#N)c3nc4ccccc4s3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?

The InChIKey is HTCSNKVQAUZWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O2S2/c1-16-10-12-17(13-11-16)30-25(32)18-6-2-3-7-20(18)29-26(30)33-15-22(31)19(14-27)24-28-21-8-4-5-9-23(21)34-24/h2-13,31H,15H2,1H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile?

2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile has a molecular weight of 482.59 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile is sourced from PubChem (CID 2340878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).