methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C15H13NO6S — CID 85433484

IUPACmethyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C15H13NO6S/c1-8(14(18)20-2)16-13(17)12(23-15(16)19)6-9-3-4-10-11(5-9)22-7-21-10/h3-6,8H,7H2,1-2H3
InChIKeyBTQSERRDSQCVBZ-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.01
Rot. Bonds3

About methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 85433484) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID85433484
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Namemethyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C15H13NO6S/c1-8(14(18)20-2)16-13(17)12(23-15(16)19)6-9-3-4-10-11(5-9)22-7-21-10/h3-6,8H,7H2,1-2H3
InChIKeyBTQSERRDSQCVBZ-UHFFFAOYSA-N
XLogP2.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2190692
methyl (2S)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 124674993
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 12064283
methyl (2S)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126073966
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
methyl (2R)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5453252
methyl (2R)-2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2188434
methyl (2S)-2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126097680
methyl 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5225448
methyl (2S)-2-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210168
methyl (2S)-2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210412
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 85433484) is methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is BTQSERRDSQCVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-8(14(18)20-2)16-13(17)12(23-15(16)19)6-9-3-4-10-11(5-9)22-7-21-10/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 335.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 85433484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).