ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate

C12H14N2O4S — CID 135222569

IUPACethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(/C=C/[N+](=O)[O-])SC)cc1
InChIInChI=1S/C12H14N2O4S/c1-3-18-12(15)10-4-6-11(7-5-10)13(19-2)8-9-14(16)17/h4-9H,3H2,1-2H3/b9-8+
InChIKeyMOOTWXBTJUTHTF-CMDGGOBGSA-N
MW282.32 g/mol
LogP2.70
Rot. Bonds6

About ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate

ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate (PubChem CID 135222569) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate
PubChem CID135222569
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Nameethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(/C=C/[N+](=O)[O-])SC)cc1
InChIInChI=1S/C12H14N2O4S/c1-3-18-12(15)10-4-6-11(7-5-10)13(19-2)8-9-14(16)17/h4-9H,3H2,1-2H3/b9-8+
InChIKeyMOOTWXBTJUTHTF-CMDGGOBGSA-N
XLogP2.70
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 22239273
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ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethane;ethyl 4-[methyl(propanoyl)amino]benzoate
CID 143419457
ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
CID 42156725
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate?
The IUPAC name of ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate (CID 135222569) is ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate?
The canonical SMILES for ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate is CCOC(=O)c1ccc(N(/C=C/[N+](=O)[O-])SC)cc1.
What is the InChIKey of ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate?
The InChIKey is MOOTWXBTJUTHTF-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-18-12(15)10-4-6-11(7-5-10)13(19-2)8-9-14(16)17/h4-9H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate?
ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate has a molecular weight of 282.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate is sourced from PubChem (CID 135222569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).