4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

C21H18N2O3S — CID 18139034

IUPAC4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3nccn3Cc3ccccc3)cc(=O)oc12
InChIInChI=1S/C21H18N2O3S/c1-14-18(24)8-7-17-16(11-19(25)26-20(14)17)13-27-21-22-9-10-23(21)12-15-5-3-2-4-6-15/h2-11,24H,12-13H2,1H3
InChIKeyVNYXVVZATGOPRS-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.34
Rot. Bonds5

About 4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 18139034) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID18139034
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3nccn3Cc3ccccc3)cc(=O)oc12
InChIInChI=1S/C21H18N2O3S/c1-14-18(24)8-7-17-16(11-19(25)26-20(14)17)13-27-21-22-9-10-23(21)12-15-5-3-2-4-6-15/h2-11,24H,12-13H2,1H3
InChIKeyVNYXVVZATGOPRS-UHFFFAOYSA-N
XLogP4.34
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31415871
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 41289392
2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 71378670
7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 27092151
6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 46695763
7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 78759375
4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31177480
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18226247

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (CID 18139034) is 4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CSc3nccn3Cc3ccccc3)cc(=O)oc12.
What is the InChIKey of 4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is VNYXVVZATGOPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-14-18(24)8-7-17-16(11-19(25)26-20(14)17)13-27-21-22-9-10-23(21)12-15-5-3-2-4-6-15/h2-11,24H,12-13H2,1H3.
What are the key properties of 4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 18139034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).