3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one

C17H10Cl2N2O2S — CID 23654075

IUPAC3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CSc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C17H10Cl2N2O2S/c18-11-6-13-14(7-12(11)19)21-17(20-13)24-8-10-5-9-3-1-2-4-15(9)23-16(10)22/h1-7H,8H2,(H,20,21)
InChIKeyULTVIOSLAPBYIT-UHFFFAOYSA-N
MW377.25 g/mol
LogP5.27
Rot. Bonds3

About 3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one

3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one (PubChem CID 23654075) has the molecular formula C17H10Cl2N2O2S and a molecular weight of 377.25 g/mol. Its IUPAC name is 3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
PubChem CID23654075
Molecular FormulaC17H10Cl2N2O2S
Molecular Weight377.25 g/mol
Exact Mass375.98
IUPAC Name3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CSc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C17H10Cl2N2O2S/c18-11-6-13-14(7-12(11)19)21-17(20-13)24-8-10-5-9-3-1-2-4-15(9)23-16(10)22/h1-7H,8H2,(H,20,21)
InChIKeyULTVIOSLAPBYIT-UHFFFAOYSA-N
XLogP5.27
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.25
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one (CID 23654075) is 3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one is O=c1oc2ccccc2cc1CSc1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is ULTVIOSLAPBYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O2S/c18-11-6-13-14(7-12(11)19)21-17(20-13)24-8-10-5-9-3-1-2-4-15(9)23-16(10)22/h1-7H,8H2,(H,20,21).
What are the key properties of 3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one?
3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 377.25 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 23654075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).