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

C26H21N5OS — CID 156685438

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

(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685438) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 156685438
• Molecular Formula: C26H21N5OS
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.15
• IUPAC Name: (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C26H21N5OS/c1-15-18-11-10-17-22(16-7-6-12-28-14-16)30-31(25-29-19-8-4-5-9-21(19)33-25)24(17)26(18,2)13-20(27-3)23(15)32/h4-9,12-15,18H,10-11H2,1-2H3/t15-,18-,26-/m1/s1
• InChIKey: DMOXIUGVHLNORC-FDJUKIRMSA-N
• XLogP: 5.39
• TPSA: 65.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685438) is (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

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

The canonical SMILES for (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.

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

The InChIKey is DMOXIUGVHLNORC-FDJUKIRMSA-N. The full InChI is InChI=1S/C26H21N5OS/c1-15-18-11-10-17-22(16-7-6-12-28-14-16)30-31(25-29-19-8-4-5-9-21(19)33-25)24(17)26(18,2)13-20(27-3)23(15)32/h4-9,12-15,18H,10-11H2,1-2H3/t15-,18-,26-/m1/s1.

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

(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 451.56 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).