N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide

C14H9N3O2S3 — CID 2045736

IUPACN-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
SMILESO=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1cccnc1
InChIInChI=1S/C14H9N3O2S3/c18-12(9-3-1-5-15-8-9)16-17-13(19)11(22-14(17)20)7-10-4-2-6-21-10/h1-8H,(H,16,18)/b11-7-
InChIKeyICEBWZPOFRUNSX-XFFZJAGNSA-N
MW347.45 g/mol
LogP2.69
Rot. Bonds3

About N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide

N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide (PubChem CID 2045736) has the molecular formula C14H9N3O2S3 and a molecular weight of 347.45 g/mol. Its IUPAC name is N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
PubChem CID2045736
Molecular FormulaC14H9N3O2S3
Molecular Weight347.45 g/mol
Exact Mass346.99
IUPAC NameN-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
SMILESO=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1cccnc1
InChIInChI=1S/C14H9N3O2S3/c18-12(9-3-1-5-15-8-9)16-17-13(19)11(22-14(17)20)7-10-4-2-6-21-10/h1-8H,(H,16,18)/b11-7-
InChIKeyICEBWZPOFRUNSX-XFFZJAGNSA-N
XLogP2.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.69
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 N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide (CID 2045736) is N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide is O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1cccnc1.
What is the InChIKey of N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is ICEBWZPOFRUNSX-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H9N3O2S3/c18-12(9-3-1-5-15-8-9)16-17-13(19)11(22-14(17)20)7-10-4-2-6-21-10/h1-8H,(H,16,18)/b11-7-.
What are the key properties of N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide?
N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 347.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 2045736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).