ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate

C14H12ClNO3S2 — CID 25257662

IUPACethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1/SC(=S)N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C14H12ClNO3S2/c1-2-19-12(17)7-11-13(18)16(14(20)21-11)8-9-5-3-4-6-10(9)15/h3-7H,2,8H2,1H3/b11-7+
InChIKeyLPKXRHTXQCIIGW-YRNVUSSQSA-N
MW341.84 g/mol
LogP3.15
Rot. Bonds4

About ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate

ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 25257662) has the molecular formula C14H12ClNO3S2 and a molecular weight of 341.84 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate
PubChem CID25257662
Molecular FormulaC14H12ClNO3S2
Molecular Weight341.84 g/mol
Exact Mass340.99
IUPAC Nameethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1/SC(=S)N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C14H12ClNO3S2/c1-2-19-12(17)7-11-13(18)16(14(20)21-11)8-9-5-3-4-6-10(9)15/h3-7H,2,8H2,1H3/b11-7+
InChIKeyLPKXRHTXQCIIGW-YRNVUSSQSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
CID 18805287
ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
CID 3343883
ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2266867
(5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8832575
ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
CID 3614997
5-[[4-(azepan-1-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3812628
butyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182560
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6002796
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
(5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130061
5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 5264713
(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18817114

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate (CID 25257662) is ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate is CCOC(=O)/C=C1/SC(=S)N(Cc2ccccc2Cl)C1=O.
What is the InChIKey of ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is LPKXRHTXQCIIGW-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H12ClNO3S2/c1-2-19-12(17)7-11-13(18)16(14(20)21-11)8-9-5-3-4-6-10(9)15/h3-7H,2,8H2,1H3/b11-7+.
What are the key properties of ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate?
ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 341.84 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 25257662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).