(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione

C19H19NO4S — CID 87276459

IUPAC(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione
SMILESCOc1cc(C(=S)c2coc(C3=CCCC=C3)n2)cc(OC)c1OC
InChIInChI=1S/C19H19NO4S/c1-21-15-9-13(10-16(22-2)17(15)23-3)18(25)14-11-24-19(20-14)12-7-5-4-6-8-12/h5,7-11H,4,6H2,1-3H3
InChIKeyJHTKBFYJZHZEPR-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.20
Rot. Bonds6

About (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione

(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione (PubChem CID 87276459) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione.

Molecular Properties

Compound Name(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione
PubChem CID87276459
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione
SMILESCOc1cc(C(=S)c2coc(C3=CCCC=C3)n2)cc(OC)c1OC
InChIInChI=1S/C19H19NO4S/c1-21-15-9-13(10-16(22-2)17(15)23-3)18(25)14-11-24-19(20-14)12-7-5-4-6-8-12/h5,7-11H,4,6H2,1-3H3
InChIKeyJHTKBFYJZHZEPR-UHFFFAOYSA-N
XLogP4.20
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione?
The IUPAC name of (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione (CID 87276459) is (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione.
What is the SMILES notation for (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione?
The canonical SMILES for (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione is COc1cc(C(=S)c2coc(C3=CCCC=C3)n2)cc(OC)c1OC.
What is the InChIKey of (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione?
The InChIKey is JHTKBFYJZHZEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-21-15-9-13(10-16(22-2)17(15)23-3)18(25)14-11-24-19(20-14)12-7-5-4-6-8-12/h5,7-11H,4,6H2,1-3H3.
What are the key properties of (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione?
(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione has a molecular weight of 357.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione is sourced from PubChem (CID 87276459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).