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

C18H20N2O5S2 — CID 6227100

IUPAC3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O5S2/c1-19(14-8-10-27(24,25)12-14)16(21)7-9-20-17(22)15(26-18(20)23)11-13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3/b15-11-
InChIKeyDZHCULLFTMSCGL-PTNGSMBKSA-N
MW408.50 g/mol
LogP1.76
Rot. Bonds5

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

3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 6227100) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID6227100
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O5S2/c1-19(14-8-10-27(24,25)12-14)16(21)7-9-20-17(22)15(26-18(20)23)11-13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3/b15-11-
InChIKeyDZHCULLFTMSCGL-PTNGSMBKSA-N
XLogP1.76
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.76
H-Bond Donors ≤ 50
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)-N-methylpropanamide?
The IUPAC name of 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 6227100) is 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CN(C(=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCS(=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)-N-methylpropanamide?
The InChIKey is DZHCULLFTMSCGL-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-19(14-8-10-27(24,25)12-14)16(21)7-9-20-17(22)15(26-18(20)23)11-13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3/b15-11-.
What are the key properties of 3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 408.50 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 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)-N-methylpropanamide is sourced from PubChem (CID 6227100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).