7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one

C28H19Cl2N7O2S — CID 167066671

About 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one

7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one (PubChem CID 167066671) has the molecular formula C28H19Cl2N7O2S and a molecular weight of 588.48 g/mol. Its IUPAC name is 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one
• PubChem CID: 167066671
• Molecular Formula: C28H19Cl2N7O2S
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.07
• IUPAC Name: 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one
• SMILES: O=C1CSc2cc(-c3cnc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc2N1
• InChI: InChI=1S/C28H19Cl2N7O2S/c29-15-2-4-21(36-11-24(30)34-35-36)16(8-15)14-5-22-17-9-18(17)27(37(22)26(39)7-14)28-31-10-20(33-28)13-1-3-19-23(6-13)40-12-25(38)32-19/h1-8,10-11,17-18,27H,9,12H2,(H,31,33)(H,32,38)
• InChIKey: YYRDSMLTXIEXKY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one?

The IUPAC name of 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one (CID 167066671) is 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one.

What is the SMILES notation for 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one?

The canonical SMILES for 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one is O=C1CSc2cc(-c3cnc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc2N1.

What is the InChIKey of 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one?

The InChIKey is YYRDSMLTXIEXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N7O2S/c29-15-2-4-21(36-11-24(30)34-35-36)16(8-15)14-5-22-17-9-18(17)27(37(22)26(39)7-14)28-31-10-20(33-28)13-1-3-19-23(6-13)40-12-25(38)32-19/h1-8,10-11,17-18,27H,9,12H2,(H,31,33)(H,32,38).

What are the key properties of 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one?

7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one has a molecular weight of 588.48 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 167066671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).