(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid

C22H17F3N2O3S — CID 142988818

IUPAC(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(C)s2)cc1)C(=O)O
InChIInChI=1S/C22H17F3N2O3S/c1-12(20(29)30)10-14-6-8-15(9-7-14)19(28)27-21-26-18(13(2)31-21)16-4-3-5-17(11-16)22(23,24)25/h3-11H,1-2H3,(H,29,30)(H,26,27,28)/b12-10+
InChIKeyNFXRGGFMCOUSBM-ZRDIBKRKSA-N
MW446.45 g/mol
LogP5.88
Rot. Bonds5

About (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid

(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 142988818) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid
PubChem CID142988818
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(C)s2)cc1)C(=O)O
InChIInChI=1S/C22H17F3N2O3S/c1-12(20(29)30)10-14-6-8-15(9-7-14)19(28)27-21-26-18(13(2)31-21)16-4-3-5-17(11-16)22(23,24)25/h3-11H,1-2H3,(H,29,30)(H,26,27,28)/b12-10+
InChIKeyNFXRGGFMCOUSBM-ZRDIBKRKSA-N
XLogP5.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid (CID 142988818) is (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid is C/C(=C\c1ccc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(C)s2)cc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is NFXRGGFMCOUSBM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-12(20(29)30)10-14-6-8-15(9-7-14)19(28)27-21-26-18(13(2)31-21)16-4-3-5-17(11-16)22(23,24)25/h3-11H,1-2H3,(H,29,30)(H,26,27,28)/b12-10+.
What are the key properties of (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 446.45 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 142988818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).