4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

C18H12N4O4S2 — CID 54726649

IUPAC4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccn2)s1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H12N4O4S2/c23-14-11-6-1-2-7-12(11)26-16(25)13(14)15(24)20-17-21-22-18(28-17)27-9-10-5-3-4-8-19-10/h1-8,23H,9H2,(H,20,21,24)
InChIKeyIJSUQEOKWMDGRV-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.29
Rot. Bonds5

About 4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (PubChem CID 54726649) has the molecular formula C18H12N4O4S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
PubChem CID54726649
Molecular FormulaC18H12N4O4S2
Molecular Weight412.45 g/mol
Exact Mass412.03
IUPAC Name4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccn2)s1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H12N4O4S2/c23-14-11-6-1-2-7-12(11)26-16(25)13(14)15(24)20-17-21-22-18(28-17)27-9-10-5-3-4-8-19-10/h1-8,23H,9H2,(H,20,21,24)
InChIKeyIJSUQEOKWMDGRV-UHFFFAOYSA-N
XLogP3.29
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The IUPAC name of 4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (CID 54726649) is 4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is O=C(Nc1nnc(SCc2ccccn2)s1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The InChIKey is IJSUQEOKWMDGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S2/c23-14-11-6-1-2-7-12(11)26-16(25)13(14)15(24)20-17-21-22-18(28-17)27-9-10-5-3-4-8-19-10/h1-8,23H,9H2,(H,20,21,24).
What are the key properties of 4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 54726649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).