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

C19H17NO4S2 — CID 126376200

IUPACmethyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
SMILESCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)SC1=S
InChIInChI=1S/C19H17NO4S2/c1-4-20-17(21)16(26-19(20)25)10-13-6-8-15(24-13)14-7-5-12(9-11(14)2)18(22)23-3/h5-10H,4H2,1-3H3/b16-10-
InChIKeyXEPVMBHGOAYUMA-YBEGLDIGSA-N
MW387.48 g/mol
LogP4.26
Rot. Bonds4

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

methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 126376200) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
PubChem CID126376200
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Namemethyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
SMILESCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)SC1=S
InChIInChI=1S/C19H17NO4S2/c1-4-20-17(21)16(26-19(20)25)10-13-6-8-15(24-13)14-7-5-12(9-11(14)2)18(22)23-3/h5-10H,4H2,1-3H3/b16-10-
InChIKeyXEPVMBHGOAYUMA-YBEGLDIGSA-N
XLogP4.26
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.26
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

methyl 4-[5-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 5079358
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
3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 126350354
methyl 4-[5-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 126175006
3-ethyl-5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114410
2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4190166
4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2175132
methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 143248383
(5E)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358663
ethyl 4-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1272506
dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4516743

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate (CID 126376200) is methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate is CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)SC1=S.
What is the InChIKey of methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The InChIKey is XEPVMBHGOAYUMA-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-4-20-17(21)16(26-19(20)25)10-13-6-8-15(24-13)14-7-5-12(9-11(14)2)18(22)23-3/h5-10H,4H2,1-3H3/b16-10-.
What are the key properties of methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 387.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 126376200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).