5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

C27H17N3O2S2 — CID 122486294

About 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 122486294) has the molecular formula C27H17N3O2S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• PubChem CID: 122486294
• Molecular Formula: C27H17N3O2S2
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.08
• IUPAC Name: 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• SMILES: Cc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4nc5ccccc5s4)cc2)cc1S3(=O)=O
• InChI: InChI=1S/C27H17N3O2S2/c1-16-28-21-6-4-8-24-26(21)30(16)22-14-13-19(15-25(22)34(24,31)32)17-9-11-18(12-10-17)27-29-20-5-2-3-7-23(20)33-27/h2-15H,1H3
• InChIKey: CZWHRSYXTVDLBP-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 64.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (CID 122486294) is 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

What is the SMILES notation for 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The canonical SMILES for 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is Cc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4nc5ccccc5s4)cc2)cc1S3(=O)=O.

What is the InChIKey of 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The InChIKey is CZWHRSYXTVDLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O2S2/c1-16-28-21-6-4-8-24-26(21)30(16)22-14-13-19(15-25(22)34(24,31)32)17-9-11-18(12-10-17)27-29-20-5-2-3-7-23(20)33-27/h2-15H,1H3.

What are the key properties of 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 479.59 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).