ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate

C17H15NO4S — CID 10568354

IUPACethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)Sc1ccccc1
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)16(23-15-6-4-3-5-7-15)12-13-8-10-14(11-9-13)18(20)21/h3-12H,2H2,1H3/b16-12-
InChIKeyGOZXKPGRBYZMNI-VBKFSLOCSA-N
MW329.38 g/mol
LogP4.29
Rot. Bonds6

About ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate

ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate (PubChem CID 10568354) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate
PubChem CID10568354
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Nameethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)Sc1ccccc1
InChIInChI=1S/C17H15NO4S/c1-2-22-17(19)16(23-15-6-4-3-5-7-15)12-13-8-10-14(11-9-13)18(20)21/h3-12H,2H2,1H3/b16-12-
InChIKeyGOZXKPGRBYZMNI-VBKFSLOCSA-N
XLogP4.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate 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

Ethyl 4-nitrocinnamate
CID 1268038
Methyl 3-(4-nitrophenyl)-2-propenoate
CID 5354137
Ethyl 3-(4-nitrophenyl)-2-propenoate
CID 95370
(2R)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one
CID 11572313
ethyl (Z)-2-fluoro-3-(4-nitrophenyl)prop-2-enoate
CID 5323929
3-(4-Nitro-phenyl)-acrylic acid methyl ester
CID 219685
2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-
CID 5910939
Ethyl 3-(4-(hydroxy(oxido)amino)phenyl)-2-(phenylseleno)acrylate
CID 6376037
Ethyl 2-methyl-3-(4-nitrophenyl)prop-2-enoate
CID 54080096
methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 24808773
(2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one
CID 91982731
Ethyl 3-(4-nitrophenyl)but-2-enoate
CID 6145404

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate (CID 10568354) is ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate is CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)Sc1ccccc1.
What is the InChIKey of ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate?
The InChIKey is GOZXKPGRBYZMNI-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-22-17(19)16(23-15-6-4-3-5-7-15)12-13-8-10-14(11-9-13)18(20)21/h3-12H,2H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate?
ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate has a molecular weight of 329.38 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-nitrophenyl)-2-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 10568354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).