7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one

C20H18N2O4S — CID 118706391

IUPAC7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(O)CSc3nc4ccccc4[nH]3)ccc12
InChIInChI=1S/C20H18N2O4S/c1-12-8-19(24)26-18-9-14(6-7-15(12)18)25-10-13(23)11-27-20-21-16-4-2-3-5-17(16)22-20/h2-9,13,23H,10-11H2,1H3,(H,21,22)
InChIKeyTUMGIQHUGGTWGH-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.51
Rot. Bonds6

About 7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one

7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one (PubChem CID 118706391) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one
PubChem CID118706391
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(O)CSc3nc4ccccc4[nH]3)ccc12
InChIInChI=1S/C20H18N2O4S/c1-12-8-19(24)26-18-9-14(6-7-15(12)18)25-10-13(23)11-27-20-21-16-4-2-3-5-17(16)22-20/h2-9,13,23H,10-11H2,1H3,(H,21,22)
InChIKeyTUMGIQHUGGTWGH-UHFFFAOYSA-N
XLogP3.51
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
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 7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one (CID 118706391) is 7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(O)CSc3nc4ccccc4[nH]3)ccc12.
What is the InChIKey of 7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one?
The InChIKey is TUMGIQHUGGTWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12-8-19(24)26-18-9-14(6-7-15(12)18)25-10-13(23)11-27-20-21-16-4-2-3-5-17(16)22-20/h2-9,13,23H,10-11H2,1H3,(H,21,22).
What are the key properties of 7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one?
7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one has a molecular weight of 382.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]-4-methylchromen-2-one is sourced from PubChem (CID 118706391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).