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

C27H21FN4OS — CID 156685448

IUPAC(5aR,6R,9aS)-1-(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-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C27H21FN4OS/c1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)31-32(26-30-20-10-6-7-11-22(20)34-26)25(17)27(18,2)14-21(29-3)24(15)33/h4-11,14-15,18H,12-13H2,1-2H3/t15-,18-,27-/m1/s1
InChIKeyZOJJFBLRRCXZCI-IQHHKKDSSA-N
MW468.56 g/mol
LogP6.13
Rot. Bonds2

About (5aR,6R,9aS)-1-(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-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685448) has the molecular formula C27H21FN4OS and a molecular weight of 468.56 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-(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-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID156685448
Molecular FormulaC27H21FN4OS
Molecular Weight468.56 g/mol
Exact Mass468.14
IUPAC Name(5aR,6R,9aS)-1-(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-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C27H21FN4OS/c1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)31-32(26-30-20-10-6-7-11-22(20)34-26)25(17)27(18,2)14-21(29-3)24(15)33/h4-11,14-15,18H,12-13H2,1-2H3/t15-,18-,27-/m1/s1
InChIKeyZOJJFBLRRCXZCI-IQHHKKDSSA-N
XLogP6.13
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-(1,3-Benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 162672943
1-(2-Benzothiazolyl)-1,5,6,7-tetrahydro-3,6,6-trimethyl-4H-indazol-4-one
CID 17027615
1-(1,3-benzothiazol-2-yl)-6-(4-fluorophenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16457560
1-(1,3-Benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 4617150
N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide
CID 5062269
1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 7711039
1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16766437
2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole
CID 92919052
trans-3-[1-(2-Benzothiazolyl)-5-(4-fluorophenyl)-3-(1-methylethyl)-1H-pyrazol-4-yl]-2-propenal
CID 14851337
1-(1,3-Benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-5-carbonitrile
CID 22732839
1-(1,3-Benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile
CID 22732916
3-[1-(1,3-Benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal
CID 53901491

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-(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-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685448) is (5aR,6R,9aS)-1-(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-(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-(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-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-1-(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 ZOJJFBLRRCXZCI-IQHHKKDSSA-N. The full InChI is InChI=1S/C27H21FN4OS/c1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)31-32(26-30-20-10-6-7-11-22(20)34-26)25(17)27(18,2)14-21(29-3)24(15)33/h4-11,14-15,18H,12-13H2,1-2H3/t15-,18-,27-/m1/s1.
What are the key properties of (5aR,6R,9aS)-1-(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-(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 468.56 g/mol, XLogP of 6.13, 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-(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 156685448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).