[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate

C25H20N6O2S — CID 138515362

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C25H20N6O2S/c1-14-28-19-12-11-16(13-20(19)34-14)22(26)33-25(27)31-23-24(32)29-18-10-6-5-9-17(18)21(30-23)15-7-3-2-4-8-15/h2-13,23,26H,1H3,(H2,27,31)(H,29,32)/b26-22+
InChIKeyBUNQIWQSAFGDEE-XTCLZLMSSA-N
MW468.54 g/mol
LogP4.08
Rot. Bonds3

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate (PubChem CID 138515362) has the molecular formula C25H20N6O2S and a molecular weight of 468.54 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate
PubChem CID138515362
Molecular FormulaC25H20N6O2S
Molecular Weight468.54 g/mol
Exact Mass468.14
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C25H20N6O2S/c1-14-28-19-12-11-16(13-20(19)34-14)22(26)33-25(27)31-23-24(32)29-18-10-6-5-9-17(18)21(30-23)15-7-3-2-4-8-15/h2-13,23,26H,1H3,(H2,27,31)(H,29,32)/b26-22+
InChIKeyBUNQIWQSAFGDEE-XTCLZLMSSA-N
XLogP4.08
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate
CID 138514941
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-4-carboximidate
CID 138515255
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methylthiophene-2-carboximidate
CID 149049577
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate
CID 145236414
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-thiazole-4-carboximidate
CID 142553150
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate
CID 142552825
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-2-carboximidate
CID 138515225
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-methylimidazole-2-carboximidate
CID 138515257
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate
CID 147251289
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate
CID 138515507
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
CID 138514992
[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
CID 174021102

Frequently Asked Questions

What is the IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate (CID 138515362) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc2nc(C)sc2c1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate?
The InChIKey is BUNQIWQSAFGDEE-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H20N6O2S/c1-14-28-19-12-11-16(13-20(19)34-14)22(26)33-25(27)31-23-24(32)29-18-10-6-5-9-17(18)21(30-23)15-7-3-2-4-8-15/h2-13,23,26H,1H3,(H2,27,31)(H,29,32)/b26-22+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate has a molecular weight of 468.54 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate is sourced from PubChem (CID 138515362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).