3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide

C15H8F2N2O2S3 — CID 2383904

IUPAC3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\c2cccs2)SC1=S)c1ccc(F)c(F)c1
InChIInChI=1S/C15H8F2N2O2S3/c16-10-4-3-8(6-11(10)17)13(20)18-19-14(21)12(24-15(19)22)7-9-2-1-5-23-9/h1-7H,(H,18,20)/b12-7+
InChIKeyMEGUWCCBEJSBKH-KPKJPENVSA-N
MW382.44 g/mol
LogP3.57
Rot. Bonds3

About 3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide

3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide (PubChem CID 2383904) has the molecular formula C15H8F2N2O2S3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide
PubChem CID2383904
Molecular FormulaC15H8F2N2O2S3
Molecular Weight382.44 g/mol
Exact Mass381.97
IUPAC Name3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\c2cccs2)SC1=S)c1ccc(F)c(F)c1
InChIInChI=1S/C15H8F2N2O2S3/c16-10-4-3-8(6-11(10)17)13(20)18-19-14(21)12(24-15(19)22)7-9-2-1-5-23-9/h1-7H,(H,18,20)/b12-7+
InChIKeyMEGUWCCBEJSBKH-KPKJPENVSA-N
XLogP3.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide (CID 2383904) is 3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C\c2cccs2)SC1=S)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is MEGUWCCBEJSBKH-KPKJPENVSA-N. The full InChI is InChI=1S/C15H8F2N2O2S3/c16-10-4-3-8(6-11(10)17)13(20)18-19-14(21)12(24-15(19)22)7-9-2-1-5-23-9/h1-7H,(H,18,20)/b12-7+.
What are the key properties of 3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide?
3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 382.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 2383904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).