2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one

C19H14N2O3S — CID 1247136

IUPAC2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one
SMILESCn1ccnc1SCC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C19H14N2O3S/c1-21-9-8-20-19(21)25-11-16(22)15-10-14-13-5-3-2-4-12(13)6-7-17(14)24-18(15)23/h2-10H,11H2,1H3
InChIKeyIKYPQZDSJKJMML-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.65
Rot. Bonds4

About 2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one

2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one (PubChem CID 1247136) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one
PubChem CID1247136
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one
SMILESCn1ccnc1SCC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C19H14N2O3S/c1-21-9-8-20-19(21)25-11-16(22)15-10-14-13-5-3-2-4-12(13)6-7-17(14)24-18(15)23/h2-10H,11H2,1H3
InChIKeyIKYPQZDSJKJMML-UHFFFAOYSA-N
XLogP3.65
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one (CID 1247136) is 2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one is Cn1ccnc1SCC(=O)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one?
The InChIKey is IKYPQZDSJKJMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-21-9-8-20-19(21)25-11-16(22)15-10-14-13-5-3-2-4-12(13)6-7-17(14)24-18(15)23/h2-10H,11H2,1H3.
What are the key properties of 2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one?
2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one has a molecular weight of 350.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one is sourced from PubChem (CID 1247136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).