(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C27H20ClFN8OS — CID 167222541

About (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167222541) has the molecular formula C27H20ClFN8OS and a molecular weight of 559.03 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167222541
• Molecular Formula: C27H20ClFN8OS
• Molecular Weight: 559.03 g/mol
• Exact Mass: 558.12
• IUPAC Name: (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1[C@H](c1ncc(-c3ccc4c(c3F)SCCN4)[nH]1)[C@H]1C[C@@H]21
• InChI: InChI=1S/C27H20ClFN8OS/c28-14-1-4-21(36-12-32-34-35-36)16(9-14)13-7-22-17-10-18(17)25(37(22)23(38)8-13)27-31-11-20(33-27)15-2-3-19-26(24(15)29)39-6-5-30-19/h1-4,7-9,11-12,17-18,25,30H,5-6,10H2,(H,31,33)/t17-,18+,25+/m1/s1
• InChIKey: GCRWNNPHERBPGD-UZEJHQAJSA-N
• XLogP: 4.90
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.03
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167222541) is (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

What is the SMILES notation for (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The canonical SMILES for (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1[C@H](c1ncc(-c3ccc4c(c3F)SCCN4)[nH]1)[C@H]1C[C@@H]21.

What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The InChIKey is GCRWNNPHERBPGD-UZEJHQAJSA-N. The full InChI is InChI=1S/C27H20ClFN8OS/c28-14-1-4-21(36-12-32-34-35-36)16(9-14)13-7-22-17-10-18(17)25(37(22)23(38)8-13)27-31-11-20(33-27)15-2-3-19-26(24(15)29)39-6-5-30-19/h1-4,7-9,11-12,17-18,25,30H,5-6,10H2,(H,31,33)/t17-,18+,25+/m1/s1.

What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 559.03 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167222541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).