6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one

C13H9ClN2OS — CID 14317530

IUPAC6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one
SMILESCc1nccn1-c1cc(=O)c2cc(Cl)ccc2s1
InChIInChI=1S/C13H9ClN2OS/c1-8-15-4-5-16(8)13-7-11(17)10-6-9(14)2-3-12(10)18-13/h2-7H,1H3
InChIKeyJPXRTPXOCWAYPA-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.41
Rot. Bonds1

About 6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one

6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one (PubChem CID 14317530) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one
PubChem CID14317530
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one
SMILESCc1nccn1-c1cc(=O)c2cc(Cl)ccc2s1
InChIInChI=1S/C13H9ClN2OS/c1-8-15-4-5-16(8)13-7-11(17)10-6-9(14)2-3-12(10)18-13/h2-7H,1H3
InChIKeyJPXRTPXOCWAYPA-UHFFFAOYSA-N
XLogP3.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one?
The IUPAC name of 6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one (CID 14317530) is 6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one.
What is the SMILES notation for 6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one?
The canonical SMILES for 6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one is Cc1nccn1-c1cc(=O)c2cc(Cl)ccc2s1.
What is the InChIKey of 6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one?
The InChIKey is JPXRTPXOCWAYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c1-8-15-4-5-16(8)13-7-11(17)10-6-9(14)2-3-12(10)18-13/h2-7H,1H3.
What are the key properties of 6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one?
6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one has a molecular weight of 276.75 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-methylimidazol-1-yl)thiochromen-4-one is sourced from PubChem (CID 14317530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).