2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C19H20N2O7S — CID 126216488

IUPAC2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1cc2c(cc1/C=C1\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C1=O)OCO2
InChIInChI=1S/C19H20N2O7S/c1-25-13-7-15-14(27-10-28-15)5-11(13)6-16-18(23)21(19(24)29-16)9-17(22)20-8-12-3-2-4-26-12/h5-7,12H,2-4,8-10H2,1H3,(H,20,22)/b16-6-/t12-/m0/s1
InChIKeyJQGMMCPAZQNBBV-CBIOAZOESA-N
MW420.44 g/mol
LogP1.76
Rot. Bonds6

About 2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 126216488) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID126216488
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1cc2c(cc1/C=C1\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C1=O)OCO2
InChIInChI=1S/C19H20N2O7S/c1-25-13-7-15-14(27-10-28-15)5-11(13)6-16-18(23)21(19(24)29-16)9-17(22)20-8-12-3-2-4-26-12/h5-7,12H,2-4,8-10H2,1H3,(H,20,22)/b16-6-/t12-/m0/s1
InChIKeyJQGMMCPAZQNBBV-CBIOAZOESA-N
XLogP1.76
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216201
2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216337
2-[(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126219610
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 78414923
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 2940284
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3729370
2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126223659
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126215025
(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1315177
2-[(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126143183

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 126216488) is 2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1cc2c(cc1/C=C1\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C1=O)OCO2.
What is the InChIKey of 2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is JQGMMCPAZQNBBV-CBIOAZOESA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-25-13-7-15-14(27-10-28-15)5-11(13)6-16-18(23)21(19(24)29-16)9-17(22)20-8-12-3-2-4-26-12/h5-7,12H,2-4,8-10H2,1H3,(H,20,22)/b16-6-/t12-/m0/s1.
What are the key properties of 2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 420.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 126216488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).