4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one

C21H26N2O2S — CID 40518431

IUPAC4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nc(C)c(C)n3CC(C)C)c2cc1C
InChIInChI=1S/C21H26N2O2S/c1-12(2)10-23-16(6)15(5)22-21(23)26-11-17-9-20(24)25-19-8-14(4)13(3)7-18(17)19/h7-9,12H,10-11H2,1-6H3
InChIKeyIJCZIEBIRBJTDJ-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.17
Rot. Bonds5

About 4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one

4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one (PubChem CID 40518431) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
PubChem CID40518431
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nc(C)c(C)n3CC(C)C)c2cc1C
InChIInChI=1S/C21H26N2O2S/c1-12(2)10-23-16(6)15(5)22-21(23)26-11-17-9-20(24)25-19-8-14(4)13(3)7-18(17)19/h7-9,12H,10-11H2,1-6H3
InChIKeyIJCZIEBIRBJTDJ-UHFFFAOYSA-N
XLogP5.17
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7524796
7-bromo-4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 29486584
6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7224556
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 96568410
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 18282850
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815255
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216
7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3988678
N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 93233790
6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one
CID 7785053
3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 35861513

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one (CID 40518431) is 4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CSc3nc(C)c(C)n3CC(C)C)c2cc1C.
What is the InChIKey of 4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The InChIKey is IJCZIEBIRBJTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-12(2)10-23-16(6)15(5)22-21(23)26-11-17-9-20(24)25-19-8-14(4)13(3)7-18(17)19/h7-9,12H,10-11H2,1-6H3.
What are the key properties of 4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one has a molecular weight of 370.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 40518431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).