3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide

C28H24F3N3O4S — CID 51067339

IUPAC3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
SMILESCOc1ccc(C(=O)/N=c2\sccn2Cc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1OC
InChIInChI=1S/C28H24F3N3O4S/c1-37-23-10-9-21(15-24(23)38-2)26(36)33-27-34(11-12-39-27)17-19-6-3-7-20(13-19)25(35)32-16-18-5-4-8-22(14-18)28(29,30)31/h3-15H,16-17H2,1-2H3,(H,32,35)/b33-27-
InChIKeyHLHSYSHPXBDFHE-KGGMANCPSA-N
MW555.58 g/mol
LogP5.30
Rot. Bonds8

About 3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide

3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide (PubChem CID 51067339) has the molecular formula C28H24F3N3O4S and a molecular weight of 555.58 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
PubChem CID51067339
Molecular FormulaC28H24F3N3O4S
Molecular Weight555.58 g/mol
Exact Mass555.14
IUPAC Name3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
SMILESCOc1ccc(C(=O)/N=c2\sccn2Cc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1OC
InChIInChI=1S/C28H24F3N3O4S/c1-37-23-10-9-21(15-24(23)38-2)26(36)33-27-34(11-12-39-27)17-19-6-3-7-20(13-19)25(35)32-16-18-5-4-8-22(14-18)28(29,30)31/h3-15H,16-17H2,1-2H3,(H,32,35)/b33-27-
InChIKeyHLHSYSHPXBDFHE-KGGMANCPSA-N
XLogP5.30
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide (CID 51067339) is 3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide is COc1ccc(C(=O)/N=c2\sccn2Cc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is HLHSYSHPXBDFHE-KGGMANCPSA-N. The full InChI is InChI=1S/C28H24F3N3O4S/c1-37-23-10-9-21(15-24(23)38-2)26(36)33-27-34(11-12-39-27)17-19-6-3-7-20(13-19)25(35)32-16-18-5-4-8-22(14-18)28(29,30)31/h3-15H,16-17H2,1-2H3,(H,32,35)/b33-27-.
What are the key properties of 3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 555.58 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 51067339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).