2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide

C15H13N3O3S — CID 835064

IUPAC2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
SMILESCCCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C15H13N3O3S/c1-2-5-12-17-18-15(22-12)16-13(19)10-8-9-6-3-4-7-11(9)21-14(10)20/h3-4,6-8H,2,5H2,1H3,(H,16,18,19)
InChIKeyVFRHCSCEVLYRIW-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.85
Rot. Bonds4

About 2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide

2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide (PubChem CID 835064) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
PubChem CID835064
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
SMILESCCCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C15H13N3O3S/c1-2-5-12-17-18-15(22-12)16-13(19)10-8-9-6-3-4-7-11(9)21-14(10)20/h3-4,6-8H,2,5H2,1H3,(H,16,18,19)
InChIKeyVFRHCSCEVLYRIW-UHFFFAOYSA-N
XLogP2.85
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.85
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 2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
The IUPAC name of 2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide (CID 835064) is 2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
The canonical SMILES for 2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide is CCCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1.
What is the InChIKey of 2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
The InChIKey is VFRHCSCEVLYRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-2-5-12-17-18-15(22-12)16-13(19)10-8-9-6-3-4-7-11(9)21-14(10)20/h3-4,6-8H,2,5H2,1H3,(H,16,18,19).
What are the key properties of 2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide has a molecular weight of 315.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide is sourced from PubChem (CID 835064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).