ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C16H15Cl2NO3S2 — CID 19182375

IUPACethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCCOC(=O)CCCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S
InChIInChI=1S/C16H15Cl2NO3S2/c1-2-22-14(20)4-3-7-19-15(21)13(24-16(19)23)9-10-5-6-11(17)12(18)8-10/h5-6,8-9H,2-4,7H2,1H3/b13-9-
InChIKeyNGPHOECDUWVGTD-LCYFTJDESA-N
MW404.34 g/mol
LogP4.54
Rot. Bonds6

About ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19182375) has the molecular formula C16H15Cl2NO3S2 and a molecular weight of 404.34 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID19182375
Molecular FormulaC16H15Cl2NO3S2
Molecular Weight404.34 g/mol
Exact Mass402.99
IUPAC Nameethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCCOC(=O)CCCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S
InChIInChI=1S/C16H15Cl2NO3S2/c1-2-22-14(20)4-3-7-19-15(21)13(24-16(19)23)9-10-5-6-11(17)12(18)8-10/h5-6,8-9H,2-4,7H2,1H3/b13-9-
InChIKeyNGPHOECDUWVGTD-LCYFTJDESA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.54
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-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182254
ethyl 4-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182881
5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1312270
ethyl 4-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182416
ethyl 4-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182347
ethyl 4-[(5E)-5-[(3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199323
ethyl 4-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182503
ethyl 4-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182403
ethyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199406
propyl 4-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199451
ethyl 3-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182620
4-[(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 52778949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19182375) is ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCOC(=O)CCCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S.
What is the InChIKey of ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is NGPHOECDUWVGTD-LCYFTJDESA-N. The full InChI is InChI=1S/C16H15Cl2NO3S2/c1-2-22-14(20)4-3-7-19-15(21)13(24-16(19)23)9-10-5-6-11(17)12(18)8-10/h5-6,8-9H,2-4,7H2,1H3/b13-9-.
What are the key properties of ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 404.34 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19182375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).