5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine

C26H27ClN4S — CID 144853430

IUPAC5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(-c3cccc(S(C)(C)C)c3)ccc21
InChIInChI=1S/C26H27ClN4S/c1-17(28)31-24-13-10-20(19-6-5-7-22(14-19)32(2,3)4)15-23(24)26(30-16-25(31)29)18-8-11-21(27)12-9-18/h5-15,28-29H,16H2,1-4H3/b28-17+,29-25+
InChIKeyHMZJLMADMVPENP-FICTWZRTSA-N
MW463.05 g/mol
LogP6.69
Rot. Bonds3

About 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine

5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine (PubChem CID 144853430) has the molecular formula C26H27ClN4S and a molecular weight of 463.05 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
PubChem CID144853430
Molecular FormulaC26H27ClN4S
Molecular Weight463.05 g/mol
Exact Mass462.16
IUPAC Name5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(-c3cccc(S(C)(C)C)c3)ccc21
InChIInChI=1S/C26H27ClN4S/c1-17(28)31-24-13-10-20(19-6-5-7-22(14-19)32(2,3)4)15-23(24)26(30-16-25(31)29)18-8-11-21(27)12-9-18/h5-15,28-29H,16H2,1-4H3/b28-17+,29-25+
InChIKeyHMZJLMADMVPENP-FICTWZRTSA-N
XLogP6.69
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.05
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine 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

[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
CID 162724468
4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
CID 137161099
N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane
CID 144853228
[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
CID 144545974
5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine
CID 144547625
N-[2-[2-[2-[2-[2-[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybenzamide
CID 144853127
5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde
CID 145320245
N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
CID 144853761
5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide
CID 176970176
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone
CID 144853110

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine?
The IUPAC name of 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine (CID 144853430) is 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine?
The canonical SMILES for 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine is [H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(-c3cccc(S(C)(C)C)c3)ccc21.
What is the InChIKey of 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine?
The InChIKey is HMZJLMADMVPENP-FICTWZRTSA-N. The full InChI is InChI=1S/C26H27ClN4S/c1-17(28)31-24-13-10-20(19-6-5-7-22(14-19)32(2,3)4)15-23(24)26(30-16-25(31)29)18-8-11-21(27)12-9-18/h5-15,28-29H,16H2,1-4H3/b28-17+,29-25+.
What are the key properties of 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine?
5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine has a molecular weight of 463.05 g/mol, XLogP of 6.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 144853430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).