(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C27H20ClFN4OS — CID 156685388

About (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685388) has the molecular formula C27H20ClFN4OS and a molecular weight of 503.00 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 156685388
• Molecular Formula: C27H20ClFN4OS
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.10
• IUPAC Name: (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccc(Cl)cc4s3)CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C27H20ClFN4OS/c1-14-18-10-9-17-23(16-6-4-5-7-19(16)29)32-33(25(17)27(18,2)13-21(30-3)24(14)34)26-31-20-11-8-15(28)12-22(20)35-26/h4-8,11-14,18H,9-10H2,1-2H3/t14-,18-,27-/m1/s1
• InChIKey: NMBKTEJWTRDCAF-PEQUMZMZSA-N
• XLogP: 6.78
• TPSA: 52.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685388) is (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

What is the SMILES notation for (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The canonical SMILES for (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccc(Cl)cc4s3)CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The InChIKey is NMBKTEJWTRDCAF-PEQUMZMZSA-N. The full InChI is InChI=1S/C27H20ClFN4OS/c1-14-18-10-9-17-23(16-6-4-5-7-19(16)29)32-33(25(17)27(18,2)13-21(30-3)24(14)34)26-31-20-11-8-15(28)12-22(20)35-26/h4-8,11-14,18H,9-10H2,1-2H3/t14-,18-,27-/m1/s1.

What are the key properties of (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 503.00 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).