[4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate

C27H20N4O7S2 — CID 170912696

IUPAC[4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H20N4O7S2/c1-2-37-24-15-18(12-13-23(24)38-40(35,36)25-11-7-6-10-22(25)31(33)34)14-20(16-28)26(32)30-27-29-21(17-39-27)19-8-4-3-5-9-19/h3-15,17H,2H2,1H3,(H,29,30,32)/b20-14-
InChIKeyMQLNQROJUQZCBP-ZHZULCJRSA-N
MW576.61 g/mol
LogP5.43
Rot. Bonds10

About [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate

[4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate (PubChem CID 170912696) has the molecular formula C27H20N4O7S2 and a molecular weight of 576.61 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
PubChem CID170912696
Molecular FormulaC27H20N4O7S2
Molecular Weight576.61 g/mol
Exact Mass576.08
IUPAC Name[4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H20N4O7S2/c1-2-37-24-15-18(12-13-23(24)38-40(35,36)25-11-7-6-10-22(25)31(33)34)14-20(16-28)26(32)30-27-29-21(17-39-27)19-8-4-3-5-9-19/h3-15,17H,2H2,1H3,(H,29,30,32)/b20-14-
InChIKeyMQLNQROJUQZCBP-ZHZULCJRSA-N
XLogP5.43
TPSA161.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate with MolForge

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Related Compounds

(Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170912672
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110533967
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
5-ethoxy-4-methoxy-2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 34049444
(Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide
CID 93012127
(E)-2-cyano-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19195501
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
CID 146190237
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 92955451
(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7928001
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190091
[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
CID 162423547
(Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916979

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate (CID 170912696) is [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate is CCOc1cc(/C=C(/C#N)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
The InChIKey is MQLNQROJUQZCBP-ZHZULCJRSA-N. The full InChI is InChI=1S/C27H20N4O7S2/c1-2-37-24-15-18(12-13-23(24)38-40(35,36)25-11-7-6-10-22(25)31(33)34)14-20(16-28)26(32)30-27-29-21(17-39-27)19-8-4-3-5-9-19/h3-15,17H,2H2,1H3,(H,29,30,32)/b20-14-.
What are the key properties of [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
[4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate has a molecular weight of 576.61 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 170912696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).