N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide

C14H9N3O3S2 — CID 1277287

IUPACN-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide
SMILESO=C(NN1C(=O)/C(=C\c2cccnc2)SC1=S)c1ccco1
InChIInChI=1S/C14H9N3O3S2/c18-12(10-4-2-6-20-10)16-17-13(19)11(22-14(17)21)7-9-3-1-5-15-8-9/h1-8H,(H,16,18)/b11-7+
InChIKeyYNACZJUWWFCMTM-YRNVUSSQSA-N
MW331.38 g/mol
LogP2.22
Rot. Bonds3

About N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide

N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide (PubChem CID 1277287) has the molecular formula C14H9N3O3S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide
PubChem CID1277287
Molecular FormulaC14H9N3O3S2
Molecular Weight331.38 g/mol
Exact Mass331.01
IUPAC NameN-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide
SMILESO=C(NN1C(=O)/C(=C\c2cccnc2)SC1=S)c1ccco1
InChIInChI=1S/C14H9N3O3S2/c18-12(10-4-2-6-20-10)16-17-13(19)11(22-14(17)21)7-9-3-1-5-15-8-9/h1-8H,(H,16,18)/b11-7+
InChIKeyYNACZJUWWFCMTM-YRNVUSSQSA-N
XLogP2.22
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.22
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-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide?
The IUPAC name of N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide (CID 1277287) is N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide is O=C(NN1C(=O)/C(=C\c2cccnc2)SC1=S)c1ccco1.
What is the InChIKey of N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide?
The InChIKey is YNACZJUWWFCMTM-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H9N3O3S2/c18-12(10-4-2-6-20-10)16-17-13(19)11(22-14(17)21)7-9-3-1-5-15-8-9/h1-8H,(H,16,18)/b11-7+.
What are the key properties of N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide?
N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 1277287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).