1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

C25H21N5OS — CID 153379778

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
SMILES[H]/N=C/C(=C\C=C)c1nn(-c2nc3ccccc3s2)c2c1CCC1C(C)C(=O)C(C#N)=CC21
InChIInChI=1S/C25H21N5OS/c1-3-6-15(12-26)22-18-10-9-17-14(2)24(31)16(13-27)11-19(17)23(18)30(29-22)25-28-20-7-4-5-8-21(20)32-25/h3-8,11-12,14,17,19,26H,1,9-10H2,2H3/b15-6+,26-12+
InChIKeyZJJWHPRBJZTDHJ-GNJKFOPOSA-N
MW439.54 g/mol
LogP5.02
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 153379778) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID153379778
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
SMILES[H]/N=C/C(=C\C=C)c1nn(-c2nc3ccccc3s2)c2c1CCC1C(C)C(=O)C(C#N)=CC21
InChIInChI=1S/C25H21N5OS/c1-3-6-15(12-26)22-18-10-9-17-14(2)24(31)16(13-27)11-19(17)23(18)30(29-22)25-28-20-7-4-5-8-21(20)32-25/h3-8,11-12,14,17,19,26H,1,9-10H2,2H3/b15-6+,26-12+
InChIKeyZJJWHPRBJZTDHJ-GNJKFOPOSA-N
XLogP5.02
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (CID 153379778) is 1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is [H]/N=C/C(=C\C=C)c1nn(-c2nc3ccccc3s2)c2c1CCC1C(C)C(=O)C(C#N)=CC21.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is ZJJWHPRBJZTDHJ-GNJKFOPOSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-3-6-15(12-26)22-18-10-9-17-14(2)24(31)16(13-27)11-19(17)23(18)30(29-22)25-28-20-7-4-5-8-21(20)32-25/h3-8,11-12,14,17,19,26H,1,9-10H2,2H3/b15-6+,26-12+.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 439.54 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153379778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).