6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide

C15H12BrN3O3S — CID 1093545

IUPAC6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
SMILESCC(C)c1nnc(NC(=O)c2cc3cc(Br)ccc3oc2=O)s1
InChIInChI=1S/C15H12BrN3O3S/c1-7(2)13-18-19-15(23-13)17-12(20)10-6-8-5-9(16)3-4-11(8)22-14(10)21/h3-7H,1-2H3,(H,17,19,20)
InChIKeyOZIGYBKTEGKGBE-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.78
Rot. Bonds3

About 6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide

6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide (PubChem CID 1093545) has the molecular formula C15H12BrN3O3S and a molecular weight of 394.25 g/mol. Its IUPAC name is 6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
PubChem CID1093545
Molecular FormulaC15H12BrN3O3S
Molecular Weight394.25 g/mol
Exact Mass392.98
IUPAC Name6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
SMILESCC(C)c1nnc(NC(=O)c2cc3cc(Br)ccc3oc2=O)s1
InChIInChI=1S/C15H12BrN3O3S/c1-7(2)13-18-19-15(23-13)17-12(20)10-6-8-5-9(16)3-4-11(8)22-14(10)21/h3-7H,1-2H3,(H,17,19,20)
InChIKeyOZIGYBKTEGKGBE-UHFFFAOYSA-N
XLogP3.78
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.78
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 6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
The IUPAC name of 6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide (CID 1093545) is 6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
The canonical SMILES for 6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide is CC(C)c1nnc(NC(=O)c2cc3cc(Br)ccc3oc2=O)s1.
What is the InChIKey of 6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
The InChIKey is OZIGYBKTEGKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3S/c1-7(2)13-18-19-15(23-13)17-12(20)10-6-8-5-9(16)3-4-11(8)22-14(10)21/h3-7H,1-2H3,(H,17,19,20).
What are the key properties of 6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide has a molecular weight of 394.25 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)chromene-3-carboxamide is sourced from PubChem (CID 1093545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).