1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H12F3N3O3S — CID 15906565

IUPAC1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=CCOc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C16H12F3N3O3S/c1-3-6-25-14-10-7-9(4-5-11(10)26-20-14)22-13(23)8-12(16(17,18)19)21(2)15(22)24/h3-5,7-8H,1,6H2,2H3
InChIKeyPBZXNCILMHJKMS-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.73
Rot. Bonds4

About 1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione

1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15906565) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is 1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15906565
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=CCOc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C16H12F3N3O3S/c1-3-6-25-14-10-7-9(4-5-11(10)26-20-14)22-13(23)8-12(16(17,18)19)21(2)15(22)24/h3-5,7-8H,1,6H2,2H3
InChIKeyPBZXNCILMHJKMS-UHFFFAOYSA-N
XLogP2.73
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15906565) is 1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is C=CCOc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of 1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is PBZXNCILMHJKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-3-6-25-14-10-7-9(4-5-11(10)26-20-14)22-13(23)8-12(16(17,18)19)21(2)15(22)24/h3-5,7-8H,1,6H2,2H3.
What are the key properties of 1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 383.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-prop-2-enoxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15906565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).