7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one

C19H14N2O3S — CID 2107287

IUPAC7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1ccc2c(CSc3nnc(-c4ccccc4)o3)cc(=O)oc2c1
InChIInChI=1S/C19H14N2O3S/c1-12-7-8-15-14(10-17(22)23-16(15)9-12)11-25-19-21-20-18(24-19)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyCADADRMWHWQVTA-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.44
Rot. Bonds4

About 7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one

7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one (PubChem CID 2107287) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
PubChem CID2107287
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1ccc2c(CSc3nnc(-c4ccccc4)o3)cc(=O)oc2c1
InChIInChI=1S/C19H14N2O3S/c1-12-7-8-15-14(10-17(22)23-16(15)9-12)11-25-19-21-20-18(24-19)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyCADADRMWHWQVTA-UHFFFAOYSA-N
XLogP4.44
TPSA69.13 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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
N,N-diethyl-3-[5-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2412776
6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7826422
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 46824830
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one
CID 7210001
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592
7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
2-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 7816260
4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 7420215

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one (CID 2107287) is 7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one is Cc1ccc2c(CSc3nnc(-c4ccccc4)o3)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is CADADRMWHWQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-12-7-8-15-14(10-17(22)23-16(15)9-12)11-25-19-21-20-18(24-19)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one?
7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 350.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 2107287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).