5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine

C24H23BN4OS — CID 144547625

IUPAC5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Sc3ccc(B)cc3)cc2)c2cc(OC)ccc21
InChIInChI=1S/C24H23BN4OS/c1-15(26)29-22-12-7-18(30-2)13-21(22)24(28-14-23(29)27)16-3-8-19(9-4-16)31-20-10-5-17(25)6-11-20/h3-13,26-27H,14,25H2,1-2H3/b26-15+,27-23+
InChIKeyPMIUUELGFIKJRF-VJFFFQIWSA-N
MW426.35 g/mol
LogP3.74
Rot. Bonds4

About 5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine

5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine (PubChem CID 144547625) has the molecular formula C24H23BN4OS and a molecular weight of 426.35 g/mol. Its IUPAC name is 5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine
PubChem CID144547625
Molecular FormulaC24H23BN4OS
Molecular Weight426.35 g/mol
Exact Mass426.17
IUPAC Name5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Sc3ccc(B)cc3)cc2)c2cc(OC)ccc21
InChIInChI=1S/C24H23BN4OS/c1-15(26)29-22-12-7-18(30-2)13-21(22)24(28-14-23(29)27)16-3-8-19(9-4-16)31-20-10-5-17(25)6-11-20/h3-13,26-27H,14,25H2,1-2H3/b26-15+,27-23+
InChIKeyPMIUUELGFIKJRF-VJFFFQIWSA-N
XLogP3.74
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
CID 137161099
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-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
CID 144853430
[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
CID 144545974
N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid
CID 144547113
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-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
CID 162724468
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
8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine
CID 12569424
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine?
The IUPAC name of 5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine (CID 144547625) is 5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine?
The canonical SMILES for 5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine is [H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Sc3ccc(B)cc3)cc2)c2cc(OC)ccc21.
What is the InChIKey of 5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine?
The InChIKey is PMIUUELGFIKJRF-VJFFFQIWSA-N. The full InChI is InChI=1S/C24H23BN4OS/c1-15(26)29-22-12-7-18(30-2)13-21(22)24(28-14-23(29)27)16-3-8-19(9-4-16)31-20-10-5-17(25)6-11-20/h3-13,26-27H,14,25H2,1-2H3/b26-15+,27-23+.
What are the key properties of 5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine?
5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine has a molecular weight of 426.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 144547625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).