2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide

C16H13ClN2O4S3 — CID 6237813

IUPAC2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C16H13ClN2O4S3/c17-11-3-1-2-10(6-11)7-13-15(21)19(16(24)25-13)8-14(20)18-12-4-5-26(22,23)9-12/h1-7,12H,8-9H2,(H,18,20)/b13-7-
InChIKeyQAWDXKFVMFMFKE-QPEQYQDCSA-N
MW428.94 g/mol
LogP1.97
Rot. Bonds4

About 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide

2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (PubChem CID 6237813) has the molecular formula C16H13ClN2O4S3 and a molecular weight of 428.94 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
PubChem CID6237813
Molecular FormulaC16H13ClN2O4S3
Molecular Weight428.94 g/mol
Exact Mass427.97
IUPAC Name2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C16H13ClN2O4S3/c17-11-3-1-2-10(6-11)7-13-15(21)19(16(24)25-13)8-14(20)18-12-4-5-26(22,23)9-12/h1-7,12H,8-9H2,(H,18,20)/b13-7-
InChIKeyQAWDXKFVMFMFKE-QPEQYQDCSA-N
XLogP1.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 51.97
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-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (CID 6237813) is 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The InChIKey is QAWDXKFVMFMFKE-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H13ClN2O4S3/c17-11-3-1-2-10(6-11)7-13-15(21)19(16(24)25-13)8-14(20)18-12-4-5-26(22,23)9-12/h1-7,12H,8-9H2,(H,18,20)/b13-7-.
What are the key properties of 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide has a molecular weight of 428.94 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is sourced from PubChem (CID 6237813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).