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

C30H23N3O2S3 — CID 170995368

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

7-amino-8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione (PubChem CID 170995368) has the molecular formula C30H23N3O2S3 and a molecular weight of 553.73 g/mol. Its IUPAC name is 7-amino-8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione.

Molecular Properties

• Compound Name: 7-amino-8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione
• PubChem CID: 170995368
• Molecular Formula: C30H23N3O2S3
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.10
• IUPAC Name: 7-amino-8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione
• SMILES: COc1ccc(C2C(c3nc4ccccc4s3)=C(N)OC3=C2c2c(sc(=S)n2-c2ccccc2)CC3)cc1
• InChI: InChI=1S/C30H23N3O2S3/c1-34-19-13-11-17(12-14-19)24-25-21(35-28(31)26(24)29-32-20-9-5-6-10-22(20)37-29)15-16-23-27(25)33(30(36)38-23)18-7-3-2-4-8-18/h2-14,24H,15-16,31H2,1H3
• InChIKey: TVZLWUNSBCAAAD-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-amino-8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione (CID 170995368) is 7-amino-8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione.

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

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

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

The InChIKey is TVZLWUNSBCAAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O2S3/c1-34-19-13-11-17(12-14-19)24-25-21(35-28(31)26(24)29-32-20-9-5-6-10-22(20)37-29)15-16-23-27(25)33(30(36)38-23)18-7-3-2-4-8-18/h2-14,24H,15-16,31H2,1H3.

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

7-amino-8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione has a molecular weight of 553.73 g/mol, XLogP of 7.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-8-(1,3-benzothiazol-2-yl)-9-(4-methoxyphenyl)-1-phenyl-5,9-dihydro-4H-pyrano[3,2-e][1,3]benzothiazole-2-thione is sourced from PubChem (CID 170995368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).