ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate

C17H14N2O4S2 — CID 2083432

IUPACethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=NN3C(=O)CSC3=S)o2)cc1
InChIInChI=1S/C17H14N2O4S2/c1-2-22-16(21)12-5-3-11(4-6-12)14-8-7-13(23-14)9-18-19-15(20)10-25-17(19)24/h3-9H,2,10H2,1H3
InChIKeyLSDYEROUCHGHKA-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.32
Rot. Bonds5

About ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate

ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate (PubChem CID 2083432) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate
PubChem CID2083432
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Nameethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=NN3C(=O)CSC3=S)o2)cc1
InChIInChI=1S/C17H14N2O4S2/c1-2-22-16(21)12-5-3-11(4-6-12)14-8-7-13(23-14)9-18-19-15(20)10-25-17(19)24/h3-9H,2,10H2,1H3
InChIKeyLSDYEROUCHGHKA-UHFFFAOYSA-N
XLogP3.32
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate
CID 6909012
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate
CID 9358444
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1252517
ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate
CID 9461723
ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 6283210
ethyl 4-[5-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 1353774

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate (CID 2083432) is ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=NN3C(=O)CSC3=S)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate?
The InChIKey is LSDYEROUCHGHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c1-2-22-16(21)12-5-3-11(4-6-12)14-8-7-13(23-14)9-18-19-15(20)10-25-17(19)24/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate?
ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate has a molecular weight of 374.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 2083432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).