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

C25H22F3N3O5S — CID 57248533

IUPACmethyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate
SMILESCCC(Oc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12)C(=O)OC
InChIInChI=1S/C25H22F3N3O5S/c1-5-17(23(33)35-4)36-18-8-6-13(2)10-15(18)22-16-11-14(7-9-19(16)37-29-22)31-21(32)12-20(25(26,27)28)30(3)24(31)34/h6-12,17H,5H2,1-4H3
InChIKeyYGOAENHCTOSJSW-UHFFFAOYSA-N
MW533.53 g/mol
LogP4.47
Rot. Bonds6

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

methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate (PubChem CID 57248533) has the molecular formula C25H22F3N3O5S and a molecular weight of 533.53 g/mol. Its IUPAC name is methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate
PubChem CID57248533
Molecular FormulaC25H22F3N3O5S
Molecular Weight533.53 g/mol
Exact Mass533.12
IUPAC Namemethyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate
SMILESCCC(Oc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12)C(=O)OC
InChIInChI=1S/C25H22F3N3O5S/c1-5-17(23(33)35-4)36-18-8-6-13(2)10-15(18)22-16-11-14(7-9-19(16)37-29-22)31-21(32)12-20(25(26,27)28)30(3)24(31)34/h6-12,17H,5H2,1-4H3
InChIKeyYGOAENHCTOSJSW-UHFFFAOYSA-N
XLogP4.47
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate?
The IUPAC name of methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate (CID 57248533) is methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate.
What is the SMILES notation for methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate?
The canonical SMILES for methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate is CCC(Oc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12)C(=O)OC.
What is the InChIKey of methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate?
The InChIKey is YGOAENHCTOSJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5S/c1-5-17(23(33)35-4)36-18-8-6-13(2)10-15(18)22-16-11-14(7-9-19(16)37-29-22)31-21(32)12-20(25(26,27)28)30(3)24(31)34/h6-12,17H,5H2,1-4H3.
What are the key properties of methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate?
methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate has a molecular weight of 533.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoate is sourced from PubChem (CID 57248533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).