4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one

C22H20N2O2S — CID 7870848

IUPAC4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc(-n2ccnc2SCc2cc(=O)oc3cc(C)ccc23)c(C)c1
InChIInChI=1S/C22H20N2O2S/c1-14-5-7-19(16(3)10-14)24-9-8-23-22(24)27-13-17-12-21(25)26-20-11-15(2)4-6-18(17)20/h4-12H,13H2,1-3H3
InChIKeyFOHMGWHGHKEFCW-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.20
Rot. Bonds4

About 4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one

4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 7870848) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
PubChem CID7870848
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc(-n2ccnc2SCc2cc(=O)oc3cc(C)ccc23)c(C)c1
InChIInChI=1S/C22H20N2O2S/c1-14-5-7-19(16(3)10-14)24-9-8-23-22(24)27-13-17-12-21(25)26-20-11-15(2)4-6-18(17)20/h4-12H,13H2,1-3H3
InChIKeyFOHMGWHGHKEFCW-UHFFFAOYSA-N
XLogP5.20
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.20
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

7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2472633
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 31854489
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
2-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 24626686
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7870886
2-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 37143292
3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 2576488
7-methyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16511396
N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 2465256

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 7870848) is 4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one is Cc1ccc(-n2ccnc2SCc2cc(=O)oc3cc(C)ccc23)c(C)c1.
What is the InChIKey of 4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is FOHMGWHGHKEFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-14-5-7-19(16(3)10-14)24-9-8-23-22(24)27-13-17-12-21(25)26-20-11-15(2)4-6-18(17)20/h4-12H,13H2,1-3H3.
What are the key properties of 4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 376.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 7870848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).