4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

C22H20N2O3S — CID 41289392

IUPAC4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1[nH]c(SCc2cc(=O)oc3c(C)c(O)ccc23)nc1Cc1ccccc1
InChIInChI=1S/C22H20N2O3S/c1-13-19(25)9-8-17-16(11-20(26)27-21(13)17)12-28-22-23-14(2)18(24-22)10-15-6-4-3-5-7-15/h3-9,11,25H,10,12H2,1-2H3,(H,23,24)
InChIKeyKLOVULUWBUUAMM-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.72
Rot. Bonds5

About 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 41289392) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID41289392
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1[nH]c(SCc2cc(=O)oc3c(C)c(O)ccc23)nc1Cc1ccccc1
InChIInChI=1S/C22H20N2O3S/c1-13-19(25)9-8-17-16(11-20(26)27-21(13)17)12-28-22-23-14(2)18(24-22)10-15-6-4-3-5-7-15/h3-9,11,25H,10,12H2,1-2H3,(H,23,24)
InChIKeyKLOVULUWBUUAMM-UHFFFAOYSA-N
XLogP4.72
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (CID 41289392) is 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is Cc1[nH]c(SCc2cc(=O)oc3c(C)c(O)ccc23)nc1Cc1ccccc1.
What is the InChIKey of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is KLOVULUWBUUAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-13-19(25)9-8-17-16(11-20(26)27-21(13)17)12-28-22-23-14(2)18(24-22)10-15-6-4-3-5-7-15/h3-9,11,25H,10,12H2,1-2H3,(H,23,24).
What are the key properties of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 392.48 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 41289392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).