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

C18H16F3N3O3S — CID 11304446

IUPAC1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCCC(=O)c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C18H16F3N3O3S/c1-3-4-5-12(25)16-11-8-10(6-7-13(11)28-22-16)24-15(26)9-14(18(19,20)21)23(2)17(24)27/h6-9H,3-5H2,1-2H3
InChIKeyRYONULORFQSYKR-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.54
Rot. Bonds5

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

1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 11304446) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID11304446
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCCC(=O)c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C18H16F3N3O3S/c1-3-4-5-12(25)16-11-8-10(6-7-13(11)28-22-16)24-15(26)9-14(18(19,20)21)23(2)17(24)27/h6-9H,3-5H2,1-2H3
InChIKeyRYONULORFQSYKR-UHFFFAOYSA-N
XLogP3.54
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 11304446) is 1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is CCCCC(=O)c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of 1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is RYONULORFQSYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-3-4-5-12(25)16-11-8-10(6-7-13(11)28-22-16)24-15(26)9-14(18(19,20)21)23(2)17(24)27/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 411.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-pentanoyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11304446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).