3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide

C17H18N2O5S2 — CID 6226046

IUPAC3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O5S2/c20-15(18-13-7-9-26(23,24)11-13)6-8-19-16(21)14(25-17(19)22)10-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,18,20)/b14-10-
InChIKeyMMJYDVWAKYDQDQ-UVTDQMKNSA-N
MW394.47 g/mol
LogP1.42
Rot. Bonds5

About 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 6226046) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID6226046
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O5S2/c20-15(18-13-7-9-26(23,24)11-13)6-8-19-16(21)14(25-17(19)22)10-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,18,20)/b14-10-
InChIKeyMMJYDVWAKYDQDQ-UVTDQMKNSA-N
XLogP1.42
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 6226046) is 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is MMJYDVWAKYDQDQ-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c20-15(18-13-7-9-26(23,24)11-13)6-8-19-16(21)14(25-17(19)22)10-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,18,20)/b14-10-.
What are the key properties of 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 394.47 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 6226046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).