7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one

C19H16N2O4S — CID 7152399

IUPAC7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one
SMILESCOc1ccc2nc(SCc3cc(=O)oc4c(C)c(O)ccc34)[nH]c2c1
InChIInChI=1S/C19H16N2O4S/c1-10-16(22)6-4-13-11(7-17(23)25-18(10)13)9-26-19-20-14-5-3-12(24-2)8-15(14)21-19/h3-8,22H,9H2,1-2H3,(H,20,21)
InChIKeyOCCLHPMBBKMAJO-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.98
Rot. Bonds4

About 7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one

7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one (PubChem CID 7152399) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one
PubChem CID7152399
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one
SMILESCOc1ccc2nc(SCc3cc(=O)oc4c(C)c(O)ccc34)[nH]c2c1
InChIInChI=1S/C19H16N2O4S/c1-10-16(22)6-4-13-11(7-17(23)25-18(10)13)9-26-19-20-14-5-3-12(24-2)8-15(14)21-19/h3-8,22H,9H2,1-2H3,(H,20,21)
InChIKeyOCCLHPMBBKMAJO-UHFFFAOYSA-N
XLogP3.98
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.98
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-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one?
The IUPAC name of 7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one (CID 7152399) is 7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one?
The canonical SMILES for 7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one is COc1ccc2nc(SCc3cc(=O)oc4c(C)c(O)ccc34)[nH]c2c1.
What is the InChIKey of 7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one?
The InChIKey is OCCLHPMBBKMAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-10-16(22)6-4-13-11(7-17(23)25-18(10)13)9-26-19-20-14-5-3-12(24-2)8-15(14)21-19/h3-8,22H,9H2,1-2H3,(H,20,21).
What are the key properties of 7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one?
7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one has a molecular weight of 368.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methylchromen-2-one is sourced from PubChem (CID 7152399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).