2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

C16H16N2O4S3 — CID 6237021

IUPAC2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H16N2O4S3/c19-14(17-12-6-7-25(21,22)10-12)9-18-15(20)13(24-16(18)23)8-11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10H2,(H,17,19)/b13-8-
InChIKeyPKDOMLIADFBVBA-JYRVWZFOSA-N
MW396.52 g/mol
LogP1.19
Rot. Bonds4

About 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 6237021) has the molecular formula C16H16N2O4S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID6237021
Molecular FormulaC16H16N2O4S3
Molecular Weight396.52 g/mol
Exact Mass396.03
IUPAC Name2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H16N2O4S3/c19-14(17-12-6-7-25(21,22)10-12)9-18-15(20)13(24-16(18)23)8-11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10H2,(H,17,19)/b13-8-
InChIKeyPKDOMLIADFBVBA-JYRVWZFOSA-N
XLogP1.19
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 6237021) is 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is PKDOMLIADFBVBA-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H16N2O4S3/c19-14(17-12-6-7-25(21,22)10-12)9-18-15(20)13(24-16(18)23)8-11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10H2,(H,17,19)/b13-8-.
What are the key properties of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 396.52 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 6237021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).