4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one

C18H14N2O3S — CID 4236216

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nc4ccccc4[nH]3)cc(=O)oc2c1
InChIInChI=1S/C18H14N2O3S/c1-22-12-6-7-13-11(8-17(21)23-16(13)9-12)10-24-18-19-14-4-2-3-5-15(14)20-18/h2-9H,10H2,1H3,(H,19,20)
InChIKeyPKVNSLUMABFZNW-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.97
Rot. Bonds4

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one

4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one (PubChem CID 4236216) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one
PubChem CID4236216
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nc4ccccc4[nH]3)cc(=O)oc2c1
InChIInChI=1S/C18H14N2O3S/c1-22-12-6-7-13-11(8-17(21)23-16(13)9-12)10-24-18-19-14-4-2-3-5-15(14)20-18/h2-9H,10H2,1H3,(H,19,20)
InChIKeyPKVNSLUMABFZNW-UHFFFAOYSA-N
XLogP3.97
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one (CID 4236216) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one is COc1ccc2c(CSc3nc4ccccc4[nH]3)cc(=O)oc2c1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one?
The InChIKey is PKVNSLUMABFZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-22-12-6-7-13-11(8-17(21)23-16(13)9-12)10-24-18-19-14-4-2-3-5-15(14)20-18/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one has a molecular weight of 338.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxychromen-2-one is sourced from PubChem (CID 4236216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).