ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate

C14H12N2O4S2 — CID 9447830

IUPACethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate
SMILESCCOC(=O)/C=c1\[nH]c(=S)s\c1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4S2/c1-2-20-13(17)8-11-12(22-14(21)15-11)7-9-3-5-10(6-4-9)16(18)19/h3-8H,2H2,1H3,(H,15,21)/b11-8-,12-7-
InChIKeyGIRWBDDRKZBYCW-HONFXZPPSA-N
MW336.39 g/mol
LogP1.89
Rot. Bonds4

About ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate

ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate (PubChem CID 9447830) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate
PubChem CID9447830
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC Nameethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate
SMILESCCOC(=O)/C=c1\[nH]c(=S)s\c1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4S2/c1-2-20-13(17)8-11-12(22-14(21)15-11)7-9-3-5-10(6-4-9)16(18)19/h3-8H,2H2,1H3,(H,15,21)/b11-8-,12-7-
InChIKeyGIRWBDDRKZBYCW-HONFXZPPSA-N
XLogP1.89
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2402111
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride
CID 5351418
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127
ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3353152
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7503828
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
CID 6450716
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 6388843
8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 44663110
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate (CID 9447830) is ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate is CCOC(=O)/C=c1\[nH]c(=S)s\c1=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate?
The InChIKey is GIRWBDDRKZBYCW-HONFXZPPSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c1-2-20-13(17)8-11-12(22-14(21)15-11)7-9-3-5-10(6-4-9)16(18)19/h3-8H,2H2,1H3,(H,15,21)/b11-8-,12-7-.
What are the key properties of ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate?
ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate has a molecular weight of 336.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate is sourced from PubChem (CID 9447830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).