methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C13H9Cl2NO4S — CID 2177529

IUPACmethyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C13H9Cl2NO4S/c1-20-11(17)6-16-12(18)10(21-13(16)19)5-7-2-3-8(14)9(15)4-7/h2-5H,6H2,1H3/b10-5-
InChIKeyNCJQVFOWARANPW-YHYXMXQVSA-N
MW346.19 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2177529) has the molecular formula C13H9Cl2NO4S and a molecular weight of 346.19 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2177529
Molecular FormulaC13H9Cl2NO4S
Molecular Weight346.19 g/mol
Exact Mass344.96
IUPAC Namemethyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C13H9Cl2NO4S/c1-20-11(17)6-16-12(18)10(21-13(16)19)5-7-2-3-8(14)9(15)4-7/h2-5H,6H2,1H3/b10-5-
InChIKeyNCJQVFOWARANPW-YHYXMXQVSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641607
methyl 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 28748587
methyl 2-[(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177954
methyl 2-[(5Z)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2174753
2-[2-bromo-4-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2177902
methyl 2-[(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2174760
methyl 4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124666334
methyl 2-[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6250581
propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103781
methyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177487
methyl 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177486
propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642140

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2177529) is methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is NCJQVFOWARANPW-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H9Cl2NO4S/c1-20-11(17)6-16-12(18)10(21-13(16)19)5-7-2-3-8(14)9(15)4-7/h2-5H,6H2,1H3/b10-5-.
What are the key properties of methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 346.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2177529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).