ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

C20H17NO4S2 — CID 1252517

IUPACethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OCC)cc3)o2)SC1=S
InChIInChI=1S/C20H17NO4S2/c1-3-11-21-18(22)17(27-20(21)26)12-15-9-10-16(25-15)13-5-7-14(8-6-13)19(23)24-4-2/h3,5-10,12H,1,4,11H2,2H3/b17-12-
InChIKeyRFDZIKXOFWSVMI-ATVHPVEESA-N
MW399.49 g/mol
LogP4.51
Rot. Bonds6

About ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 1252517) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID1252517
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC Nameethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OCC)cc3)o2)SC1=S
InChIInChI=1S/C20H17NO4S2/c1-3-11-21-18(22)17(27-20(21)26)12-15-9-10-16(25-15)13-5-7-14(8-6-13)19(23)24-4-2/h3,5-10,12H,1,4,11H2,2H3/b17-12-
InChIKeyRFDZIKXOFWSVMI-ATVHPVEESA-N
XLogP4.51
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
ethyl 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 6128393
N-hydroxy-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzamide
CID 23643563
ethyl 4-[5-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1359879
N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide
CID 118986285
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1389304
butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 124650608
ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126243843
3-methyl-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 7289628
butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 50873659
ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (CID 1252517) is ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OCC)cc3)o2)SC1=S.
What is the InChIKey of ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is RFDZIKXOFWSVMI-ATVHPVEESA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-3-11-21-18(22)17(27-20(21)26)12-15-9-10-16(25-15)13-5-7-14(8-6-13)19(23)24-4-2/h3,5-10,12H,1,4,11H2,2H3/b17-12-.
What are the key properties of ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 399.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 1252517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).