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

C13H9N3O3S — CID 671784

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C13H9N3O3S/c1-7-15-16-13(20-7)14-11(17)9-6-8-4-2-3-5-10(8)19-12(9)18/h2-6H,1H3,(H,14,16,17)
InChIKeyRKTHKVGTMKCKRG-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.21
Rot. Bonds2

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

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 671784) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
PubChem CID671784
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C13H9N3O3S/c1-7-15-16-13(20-7)14-11(17)9-6-8-4-2-3-5-10(8)19-12(9)18/h2-6H,1H3,(H,14,16,17)
InChIKeyRKTHKVGTMKCKRG-UHFFFAOYSA-N
XLogP2.21
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide (CID 671784) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide is Cc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is RKTHKVGTMKCKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c1-7-15-16-13(20-7)14-11(17)9-6-8-4-2-3-5-10(8)19-12(9)18/h2-6H,1H3,(H,14,16,17).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 287.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 671784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).