methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate

C13H11N3O5S — CID 13154283

IUPACmethyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)SC
InChIInChI=1S/C13H11N3O5S/c1-21-13(18)10(7-14)12(22-2)15-11(17)8-3-5-9(6-4-8)16(19)20/h3-6H,1-2H3,(H,15,17)/b12-10-
InChIKeyCZZMZBUCBGHENK-BENRWUELSA-N
MW321.31 g/mol
LogP1.60
Rot. Bonds5

About methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate

methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate (PubChem CID 13154283) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate
PubChem CID13154283
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Namemethyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)SC
InChIInChI=1S/C13H11N3O5S/c1-21-13(18)10(7-14)12(22-2)15-11(17)8-3-5-9(6-4-8)16(19)20/h3-6H,1-2H3,(H,15,17)/b12-10-
InChIKeyCZZMZBUCBGHENK-BENRWUELSA-N
XLogP1.60
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyacetyl)-4-nitrobenzamide
CID 134085737
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(4-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54677749
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
methyl 2-imino-2-(4-nitrophenyl)acetate
CID 130389033
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide
CID 136867123
dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
CID 27001711
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
N-[(4-chlorophenyl)carbamoyl]-4-nitrobenzamide
CID 71412019
4-nitro-N-trimethylsilylbenzamide
CID 12726300

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate (CID 13154283) is methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate is COC(=O)/C(C#N)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)SC.
What is the InChIKey of methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate?
The InChIKey is CZZMZBUCBGHENK-BENRWUELSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-21-13(18)10(7-14)12(22-2)15-11(17)8-3-5-9(6-4-8)16(19)20/h3-6H,1-2H3,(H,15,17)/b12-10-.
What are the key properties of methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate?
methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate has a molecular weight of 321.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 13154283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).