2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C20H17N3O6S2 — CID 126217222

IUPAC2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCOc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(N)=O
InChIInChI=1S/C20H17N3O6S2/c1-2-28-16-8-12(6-7-15(16)29-11-18(21)24)9-17-19(25)22(20(30)31-17)13-4-3-5-14(10-13)23(26)27/h3-10H,2,11H2,1H3,(H2,21,24)/b17-9+
InChIKeyLUWAPHXCFQDSSJ-RQZCQDPDSA-N
MW459.51 g/mol
LogP3.26
Rot. Bonds8

About 2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126217222) has the molecular formula C20H17N3O6S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126217222
Molecular FormulaC20H17N3O6S2
Molecular Weight459.51 g/mol
Exact Mass459.06
IUPAC Name2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCOc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(N)=O
InChIInChI=1S/C20H17N3O6S2/c1-2-28-16-8-12(6-7-15(16)29-11-18(21)24)9-17-19(25)22(20(30)31-17)13-4-3-5-14(10-13)23(26)27/h3-10H,2,11H2,1H3,(H2,21,24)/b17-9+
InChIKeyLUWAPHXCFQDSSJ-RQZCQDPDSA-N
XLogP3.26
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[2-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126221978
2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126221722
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870360
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336879
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339457
ethyl 2-[4-bromo-2-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126355530
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 50873229
[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 56727907
(5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126202956
5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849158
2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421273
(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345212

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126217222) is 2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(N)=O.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is LUWAPHXCFQDSSJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H17N3O6S2/c1-2-28-16-8-12(6-7-15(16)29-11-18(21)24)9-17-19(25)22(20(30)31-17)13-4-3-5-14(10-13)23(26)27/h3-10H,2,11H2,1H3,(H2,21,24)/b17-9+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 459.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126217222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).