methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate

C17H13NO4S2 — CID 58587045

IUPACmethyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2csc(/C=C3/SC(=O)NC3=O)c2)ccc1C
InChIInChI=1S/C17H13NO4S2/c1-9-3-4-10(6-13(9)16(20)22-2)11-5-12(23-8-11)7-14-15(19)18-17(21)24-14/h3-8H,1-2H3,(H,18,19,21)/b14-7+
InChIKeyIBTDSMDZJUNLHK-VGOFMYFVSA-N
MW359.43 g/mol
LogP3.83
Rot. Bonds3

About methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate

methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate (PubChem CID 58587045) has the molecular formula C17H13NO4S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate
PubChem CID58587045
Molecular FormulaC17H13NO4S2
Molecular Weight359.43 g/mol
Exact Mass359.03
IUPAC Namemethyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2csc(/C=C3/SC(=O)NC3=O)c2)ccc1C
InChIInChI=1S/C17H13NO4S2/c1-9-3-4-10(6-13(9)16(20)22-2)11-5-12(23-8-11)7-14-15(19)18-17(21)24-14/h3-8H,1-2H3,(H,18,19,21)/b14-7+
InChIKeyIBTDSMDZJUNLHK-VGOFMYFVSA-N
XLogP3.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate with MolForge

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Related Compounds

methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
(5Z)-5-[[4-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58644580
(5Z)-5-[(4-hydroxy-2,6-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 57456999
[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-hydroxy-methylazanium
CID 142877896
methyl 5-[4-(hydroxymethyl)phenyl]-2-methylbenzoate
CID 172648616
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium
CID 58107824
[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid
CID 87953838
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466
5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 47298359
methyl 4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 137064708
methyl 5-ethenyl-2-methylbenzoate
CID 10702422

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate (CID 58587045) is methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate is COC(=O)c1cc(-c2csc(/C=C3/SC(=O)NC3=O)c2)ccc1C.
What is the InChIKey of methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate?
The InChIKey is IBTDSMDZJUNLHK-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H13NO4S2/c1-9-3-4-10(6-13(9)16(20)22-2)11-5-12(23-8-11)7-14-15(19)18-17(21)24-14/h3-8H,1-2H3,(H,18,19,21)/b14-7+.
What are the key properties of methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate?
methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate has a molecular weight of 359.43 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate is sourced from PubChem (CID 58587045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).