2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile

C23H17F3N4O3S — CID 70098507

IUPAC2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile
SMILESCc1cc(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)ccc1OC(C)C#N
InChIInChI=1S/C23H17F3N4O3S/c1-12-8-14(4-6-17(12)33-13(2)11-27)21-16-9-15(5-7-18(16)34-28-21)30-20(31)10-19(23(24,25)26)29(3)22(30)32/h4-10,13H,1-3H3
InChIKeyPMEPYWYQQLMGCM-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.43
Rot. Bonds4

About 2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile

2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile (PubChem CID 70098507) has the molecular formula C23H17F3N4O3S and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile
PubChem CID70098507
Molecular FormulaC23H17F3N4O3S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile
SMILESCc1cc(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)ccc1OC(C)C#N
InChIInChI=1S/C23H17F3N4O3S/c1-12-8-14(4-6-17(12)33-13(2)11-27)21-16-9-15(5-7-18(16)34-28-21)30-20(31)10-19(23(24,25)26)29(3)22(30)32/h4-10,13H,1-3H3
InChIKeyPMEPYWYQQLMGCM-UHFFFAOYSA-N
XLogP4.43
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile?
The IUPAC name of 2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile (CID 70098507) is 2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile?
The canonical SMILES for 2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile is Cc1cc(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)ccc1OC(C)C#N.
What is the InChIKey of 2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile?
The InChIKey is PMEPYWYQQLMGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c1-12-8-14(4-6-17(12)33-13(2)11-27)21-16-9-15(5-7-18(16)34-28-21)30-20(31)10-19(23(24,25)26)29(3)22(30)32/h4-10,13H,1-3H3.
What are the key properties of 2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile?
2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile has a molecular weight of 486.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile is sourced from PubChem (CID 70098507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).