(E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid

C31H24F3N3O5S — CID 67557471

IUPAC(E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid
SMILESCc1ccc(OC(C/C=C/c2ccccc2)C(=O)O)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1
InChIInChI=1S/C31H24F3N3O5S/c1-18-11-13-23(42-24(29(39)40)10-6-9-19-7-4-3-5-8-19)21(15-18)28-22-16-20(12-14-25(22)43-35-28)37-27(38)17-26(31(32,33)34)36(2)30(37)41/h3-9,11-17,24H,10H2,1-2H3,(H,39,40)/b9-6+
InChIKeyZFTVOZYZKXLJFN-RMKNXTFCSA-N
MW607.61 g/mol
LogP6.08
Rot. Bonds8

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

(E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid (PubChem CID 67557471) has the molecular formula C31H24F3N3O5S and a molecular weight of 607.61 g/mol. Its IUPAC name is (E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid
PubChem CID67557471
Molecular FormulaC31H24F3N3O5S
Molecular Weight607.61 g/mol
Exact Mass607.14
IUPAC Name(E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid
SMILESCc1ccc(OC(C/C=C/c2ccccc2)C(=O)O)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1
InChIInChI=1S/C31H24F3N3O5S/c1-18-11-13-23(42-24(29(39)40)10-6-9-19-7-4-3-5-8-19)21(15-18)28-22-16-20(12-14-25(22)43-35-28)37-27(38)17-26(31(32,33)34)36(2)30(37)41/h3-9,11-17,24H,10H2,1-2H3,(H,39,40)/b9-6+
InChIKeyZFTVOZYZKXLJFN-RMKNXTFCSA-N
XLogP6.08
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid?
The IUPAC name of (E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid (CID 67557471) is (E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid.
What is the SMILES notation for (E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid?
The canonical SMILES for (E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid is Cc1ccc(OC(C/C=C/c2ccccc2)C(=O)O)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1.
What is the InChIKey of (E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid?
The InChIKey is ZFTVOZYZKXLJFN-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H24F3N3O5S/c1-18-11-13-23(42-24(29(39)40)10-6-9-19-7-4-3-5-8-19)21(15-18)28-22-16-20(12-14-25(22)43-35-28)37-27(38)17-26(31(32,33)34)36(2)30(37)41/h3-9,11-17,24H,10H2,1-2H3,(H,39,40)/b9-6+.
What are the key properties of (E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid?
(E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid has a molecular weight of 607.61 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-5-phenylpent-4-enoic acid is sourced from PubChem (CID 67557471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).