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

C22H20N2O2S — CID 7250814

IUPAC4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3nc(Cc4ccccc4)c(C)[nH]3)cc(=O)oc2c1
InChIInChI=1S/C22H20N2O2S/c1-14-8-9-18-17(12-21(25)26-20(18)10-14)13-27-22-23-15(2)19(24-22)11-16-6-4-3-5-7-16/h3-10,12H,11,13H2,1-2H3,(H,23,24)
InChIKeyPMPZZSDSIXAOIP-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.02
Rot. Bonds5

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

4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 7250814) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
PubChem CID7250814
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3nc(Cc4ccccc4)c(C)[nH]3)cc(=O)oc2c1
InChIInChI=1S/C22H20N2O2S/c1-14-8-9-18-17(12-21(25)26-20(18)10-14)13-27-22-23-15(2)19(24-22)11-16-6-4-3-5-7-16/h3-10,12H,11,13H2,1-2H3,(H,23,24)
InChIKeyPMPZZSDSIXAOIP-UHFFFAOYSA-N
XLogP5.02
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylchromen-2-one?
The IUPAC name of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one (CID 7250814) is 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one is Cc1ccc2c(CSc3nc(Cc4ccccc4)c(C)[nH]3)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is PMPZZSDSIXAOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-14-8-9-18-17(12-21(25)26-20(18)10-14)13-27-22-23-15(2)19(24-22)11-16-6-4-3-5-7-16/h3-10,12H,11,13H2,1-2H3,(H,23,24).
What are the key properties of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one?
4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 376.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 7250814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).