2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate

C20H17N2O5S2- — CID 2286262

IUPAC2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
SMILESCCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c1[O-]
InChIInChI=1S/C20H18N2O5S2/c1-2-27-16-12-15(22(25)26)10-14(18(16)23)11-17-19(24)21(20(28)29-17)9-8-13-6-4-3-5-7-13/h3-7,10-12,23H,2,8-9H2,1H3/p-1/b17-11-
InChIKeyDGRJKAWNZDOSQR-BOPFTXTBSA-M
MW429.50 g/mol
LogP3.51
Rot. Bonds7

About 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate

2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate (PubChem CID 2286262) has the molecular formula C20H17N2O5S2- and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate.

Molecular Properties

Compound Name2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
PubChem CID2286262
Molecular FormulaC20H17N2O5S2-
Molecular Weight429.50 g/mol
Exact Mass429.06
IUPAC Name2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
SMILESCCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c1[O-]
InChIInChI=1S/C20H18N2O5S2/c1-2-27-16-12-15(22(25)26)10-14(18(16)23)11-17-19(24)21(20(28)29-17)9-8-13-6-4-3-5-7-13/h3-7,10-12,23H,2,8-9H2,1H3/p-1/b17-11-
InChIKeyDGRJKAWNZDOSQR-BOPFTXTBSA-M
XLogP3.51
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate 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

2-ethoxy-6-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
CID 2251827
(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012432
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2177639
(5E)-3-(2-cyclopentylethyl)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2176959
2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
CID 2256467
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280291
3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334980
2-[2-ethoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421323
(5Z)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126391406
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126207781
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552190

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?
The IUPAC name of 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate (CID 2286262) is 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate.
What is the SMILES notation for 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?
The canonical SMILES for 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate is CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c1[O-].
What is the InChIKey of 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?
The InChIKey is DGRJKAWNZDOSQR-BOPFTXTBSA-M. The full InChI is InChI=1S/C20H18N2O5S2/c1-2-27-16-12-15(22(25)26)10-14(18(16)23)11-17-19(24)21(20(28)29-17)9-8-13-6-4-3-5-7-13/h3-7,10-12,23H,2,8-9H2,1H3/p-1/b17-11-.
What are the key properties of 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate?
2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate has a molecular weight of 429.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate is sourced from PubChem (CID 2286262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).