4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one

C19H20N2O2S2 — CID 88836180

IUPAC4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one
SMILESC=CCc1cccc2oc(=O)c(-c3csnn3)c(SCCCCC)c12
InChIInChI=1S/C19H20N2O2S2/c1-3-5-6-11-24-18-16-13(8-4-2)9-7-10-15(16)23-19(22)17(18)14-12-25-21-20-14/h4,7,9-10,12H,2-3,5-6,8,11H2,1H3
InChIKeyJSUWDMZHXKNIMO-UHFFFAOYSA-N
MW372.52 g/mol
LogP5.32
Rot. Bonds8

About 4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one

4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one (PubChem CID 88836180) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one
PubChem CID88836180
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one
SMILESC=CCc1cccc2oc(=O)c(-c3csnn3)c(SCCCCC)c12
InChIInChI=1S/C19H20N2O2S2/c1-3-5-6-11-24-18-16-13(8-4-2)9-7-10-15(16)23-19(22)17(18)14-12-25-21-20-14/h4,7,9-10,12H,2-3,5-6,8,11H2,1H3
InChIKeyJSUWDMZHXKNIMO-UHFFFAOYSA-N
XLogP5.32
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015244
6-fluoro-3-(1,2,3-thiadiazol-4-yl)-2H-chromen-2-one
CID 7245845
Naphthalen-1-yl 4-methylthiadiazole-5-carboxylate
CID 50939750
3-(1,2,3-thiadiazol-4-yl)-2H-chromen-2-one
CID 5234367
6-Methoxy-3-(thiadiazol-4-yl)chromen-2-one
CID 22424269
8-Methoxy-3-(thiadiazol-4-yl)chromen-2-one
CID 22424270
2-(Thiadiazol-4-yl)benzo[f]chromen-3-one
CID 100921269
6-Methyl-3-(thiadiazol-4-yl)chromen-2-one
CID 100921270

Frequently Asked Questions

What is the IUPAC name of 4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one?
The IUPAC name of 4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one (CID 88836180) is 4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one.
What is the SMILES notation for 4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one?
The canonical SMILES for 4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one is C=CCc1cccc2oc(=O)c(-c3csnn3)c(SCCCCC)c12.
What is the InChIKey of 4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one?
The InChIKey is JSUWDMZHXKNIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-3-5-6-11-24-18-16-13(8-4-2)9-7-10-15(16)23-19(22)17(18)14-12-25-21-20-14/h4,7,9-10,12H,2-3,5-6,8,11H2,1H3.
What are the key properties of 4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one?
4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one has a molecular weight of 372.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one is sourced from PubChem (CID 88836180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).