2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide

C17H16N2O6S2 — CID 94545324

IUPAC2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)N[C@H]1CSC[C@H]1O
InChIInChI=1S/C17H16N2O6S2/c20-11-7-26-6-10(11)18-15(21)5-19-16(22)14(27-17(19)23)4-9-1-2-12-13(3-9)25-8-24-12/h1-4,10-11,20H,5-8H2,(H,18,21)/b14-4-/t10-,11+/m0/s1
InChIKeyMCPVEVPOSPYBGD-VEYMCRPASA-N
MW408.46 g/mol
LogP1.04
Rot. Bonds4

About 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide

2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide (PubChem CID 94545324) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide
PubChem CID94545324
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC Name2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)N[C@H]1CSC[C@H]1O
InChIInChI=1S/C17H16N2O6S2/c20-11-7-26-6-10(11)18-15(21)5-19-16(22)14(27-17(19)23)4-9-1-2-12-13(3-9)25-8-24-12/h1-4,10-11,20H,5-8H2,(H,18,21)/b14-4-/t10-,11+/m0/s1
InChIKeyMCPVEVPOSPYBGD-VEYMCRPASA-N
XLogP1.04
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
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-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-hydroxythiolan-3-yl)acetamide
CID 45369573
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126357923
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126239754
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 126167529
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126163866
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170580
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide
CID 94545338
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126165347
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126182076

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide?
The IUPAC name of 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide (CID 94545324) is 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide?
The canonical SMILES for 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)N[C@H]1CSC[C@H]1O.
What is the InChIKey of 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide?
The InChIKey is MCPVEVPOSPYBGD-VEYMCRPASA-N. The full InChI is InChI=1S/C17H16N2O6S2/c20-11-7-26-6-10(11)18-15(21)5-19-16(22)14(27-17(19)23)4-9-1-2-12-13(3-9)25-8-24-12/h1-4,10-11,20H,5-8H2,(H,18,21)/b14-4-/t10-,11+/m0/s1.
What are the key properties of 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide?
2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide is sourced from PubChem (CID 94545324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).