6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one

C17H17ClN2O2S — CID 166248231

IUPAC6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSCCCn3ccnc3)c2cc1Cl
InChIInChI=1S/C17H17ClN2O2S/c1-12-7-16-14(9-15(12)18)13(8-17(21)22-16)10-23-6-2-4-20-5-3-19-11-20/h3,5,7-9,11H,2,4,6,10H2,1H3
InChIKeyJLUYDLMLWUVWHO-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.27
Rot. Bonds6

About 6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one

6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one (PubChem CID 166248231) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one
PubChem CID166248231
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSCCCn3ccnc3)c2cc1Cl
InChIInChI=1S/C17H17ClN2O2S/c1-12-7-16-14(9-15(12)18)13(8-17(21)22-16)10-23-6-2-4-20-5-3-19-11-20/h3,5,7-9,11H,2,4,6,10H2,1H3
InChIKeyJLUYDLMLWUVWHO-UHFFFAOYSA-N
XLogP4.27
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one
CID 4838551
6-chloro-7-methyl-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41424832
6-chloro-7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
CID 7558337
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110
7-(2-imidazol-1-ylethoxy)-4-methylchromen-2-one
CID 3074198
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
4-(imidazol-1-ylmethyl)-5,7-dimethylchromen-2-one
CID 4966037
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 31197062
6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16505702
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135476403
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135486528
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate
CID 8775903

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one (CID 166248231) is 6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CSCCCn3ccnc3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one?
The InChIKey is JLUYDLMLWUVWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-12-7-16-14(9-15(12)18)13(8-17(21)22-16)10-23-6-2-4-20-5-3-19-11-20/h3,5,7-9,11H,2,4,6,10H2,1H3.
What are the key properties of 6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one?
6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one has a molecular weight of 348.86 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one is sourced from PubChem (CID 166248231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).