ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C18H14ClNO4S2 — CID 24756226

IUPACethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIInChI=1S/C18H14ClNO4S2/c1-2-23-16(21)10-20-17(22)15(26-18(20)25)9-13-6-7-14(24-13)11-4-3-5-12(19)8-11/h3-9H,2,10H2,1H3/b15-9-
InChIKeyUSTYHYHFJVPGEZ-DHDCSXOGSA-N
MW407.90 g/mol
LogP4.36
Rot. Bonds5

About ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 24756226) has the molecular formula C18H14ClNO4S2 and a molecular weight of 407.90 g/mol. Its IUPAC name is ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID24756226
Molecular FormulaC18H14ClNO4S2
Molecular Weight407.90 g/mol
Exact Mass407.01
IUPAC Nameethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIInChI=1S/C18H14ClNO4S2/c1-2-23-16(21)10-20-17(22)15(26-18(20)25)9-13-6-7-14(24-13)11-4-3-5-12(19)8-11/h3-9H,2,10H2,1H3/b15-9-
InChIKeyUSTYHYHFJVPGEZ-DHDCSXOGSA-N
XLogP4.36
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
ethyl 2-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 74373688
4-[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1398760
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498484
ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 3390241
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2185982
2-chloro-4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2287632
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1237577
2-[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 4514674
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34260208
2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205383
2-[(5Z)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 24756226) is ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S.
What is the InChIKey of ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is USTYHYHFJVPGEZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14ClNO4S2/c1-2-23-16(21)10-20-17(22)15(26-18(20)25)9-13-6-7-14(24-13)11-4-3-5-12(19)8-11/h3-9H,2,10H2,1H3/b15-9-.
What are the key properties of ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 407.90 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 24756226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).