4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one

C17H18N2O3S — CID 96568410

IUPAC4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3ncc(CO)n3C)c2cc1C
InChIInChI=1S/C17H18N2O3S/c1-10-4-14-12(6-16(21)22-15(14)5-11(10)2)9-23-17-18-7-13(8-20)19(17)3/h4-7,20H,8-9H2,1-3H3
InChIKeyYYGYLZFAHWPCJM-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.93
Rot. Bonds4

About 4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one

4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one (PubChem CID 96568410) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
PubChem CID96568410
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3ncc(CO)n3C)c2cc1C
InChIInChI=1S/C17H18N2O3S/c1-10-4-14-12(6-16(21)22-15(14)5-11(10)2)9-23-17-18-7-13(8-20)19(17)3/h4-7,20H,8-9H2,1-3H3
InChIKeyYYGYLZFAHWPCJM-UHFFFAOYSA-N
XLogP2.93
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one (CID 96568410) is 4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CSc3ncc(CO)n3C)c2cc1C.
What is the InChIKey of 4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The InChIKey is YYGYLZFAHWPCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10-4-14-12(6-16(21)22-15(14)5-11(10)2)9-23-17-18-7-13(8-20)19(17)3/h4-7,20H,8-9H2,1-3H3.
What are the key properties of 4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one has a molecular weight of 330.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 96568410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).