8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione

C31H24N2O2S3 — CID 170995367

About 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione

8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione (PubChem CID 170995367) has the molecular formula C31H24N2O2S3 and a molecular weight of 552.75 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione.

Molecular Properties

• Compound Name: 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione
• PubChem CID: 170995367
• Molecular Formula: C31H24N2O2S3
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.10
• IUPAC Name: 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione
• SMILES: COc1ccc(C2C(c3nc4ccccc4s3)=C(C)OC3=C2c2c(sc(=S)n2-c2ccccc2)CC3)cc1
• InChI: InChI=1S/C31H24N2O2S3/c1-18-26(30-32-22-10-6-7-11-24(22)37-30)27(19-12-14-21(34-2)15-13-19)28-23(35-18)16-17-25-29(28)33(31(36)38-25)20-8-4-3-5-9-20/h3-15,27H,16-17H2,1-2H3
• InChIKey: IHLLYICDEBIVRY-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 36.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	8.79
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 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione?

The IUPAC name of 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione (CID 170995367) is 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione.

What is the SMILES notation for 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione?

The canonical SMILES for 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione is COc1ccc(C2C(c3nc4ccccc4s3)=C(C)OC3=C2c2c(sc(=S)n2-c2ccccc2)CC3)cc1.

What is the InChIKey of 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione?

The InChIKey is IHLLYICDEBIVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O2S3/c1-18-26(30-32-22-10-6-7-11-24(22)37-30)27(19-12-14-21(34-2)15-13-19)28-23(35-18)16-17-25-29(28)33(31(36)38-25)20-8-4-3-5-9-20/h3-15,27H,16-17H2,1-2H3.

What are the key properties of 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione?

8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione has a molecular weight of 552.75 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione is sourced from PubChem (CID 170995367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).