3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid

C20H19N3O6S — CID 136577221

IUPAC3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H19N3O6S/c1-3-29-20(26)17-12(2)21-15-9-4-5-10-16(15)22-18(17)23-30(27,28)14-8-6-7-13(11-14)19(24)25/h4-11,21H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyCJBIXDWTSLHELX-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.85
Rot. Bonds5

About 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid

3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid (PubChem CID 136577221) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid
PubChem CID136577221
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H19N3O6S/c1-3-29-20(26)17-12(2)21-15-9-4-5-10-16(15)22-18(17)23-30(27,28)14-8-6-7-13(11-14)19(24)25/h4-11,21H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyCJBIXDWTSLHELX-UHFFFAOYSA-N
XLogP2.85
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid with MolForge

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Related Compounds

ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
CID 135973834
ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
CID 135781185
ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
CID 135503985
ethyl 3-methyl-1,4-dihydroquinoxaline-2-carboxylate
CID 71194784
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate
CID 46914669
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid?
The IUPAC name of 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid (CID 136577221) is 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid.
What is the SMILES notation for 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid?
The canonical SMILES for 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid is CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid?
The InChIKey is CJBIXDWTSLHELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-3-29-20(26)17-12(2)21-15-9-4-5-10-16(15)22-18(17)23-30(27,28)14-8-6-7-13(11-14)19(24)25/h4-11,21H,3H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid?
3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid has a molecular weight of 429.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid is sourced from PubChem (CID 136577221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).