N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide

C13H9N3O3S2 — CID 4693998

IUPACN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCSc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C13H9N3O3S2/c1-20-13-16-15-12(21-13)14-10(17)8-6-7-4-2-3-5-9(7)19-11(8)18/h2-6H,1H3,(H,14,15,17)
InChIKeyQRDYMFTUSGOIAH-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.62
Rot. Bonds3

About N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 4693998) has the molecular formula C13H9N3O3S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
PubChem CID4693998
Molecular FormulaC13H9N3O3S2
Molecular Weight319.37 g/mol
Exact Mass319.01
IUPAC NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCSc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C13H9N3O3S2/c1-20-13-16-15-12(21-13)14-10(17)8-6-7-4-2-3-5-9(7)19-11(8)18/h2-6H,1H3,(H,14,15,17)
InChIKeyQRDYMFTUSGOIAH-UHFFFAOYSA-N
XLogP2.62
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide (CID 4693998) is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide is CSc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1.
What is the InChIKey of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is QRDYMFTUSGOIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S2/c1-20-13-16-15-12(21-13)14-10(17)8-6-7-4-2-3-5-9(7)19-11(8)18/h2-6H,1H3,(H,14,15,17).
What are the key properties of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 319.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4693998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).