N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide

C20H16BrF2N3O2S — CID 143651657

IUPACN-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide
SMILESCN(C)Cc1ccc(Br)cc1-c1sc(NC(=O)c2c(F)cccc2F)nc1C=O
InChIInChI=1S/C20H16BrF2N3O2S/c1-26(2)9-11-6-7-12(21)8-13(11)18-16(10-27)24-20(29-18)25-19(28)17-14(22)4-3-5-15(17)23/h3-8,10H,9H2,1-2H3,(H,24,25,28)
InChIKeyZVTQXBJWMOLFDO-UHFFFAOYSA-N
MW480.33 g/mol
LogP4.98
Rot. Bonds6

About N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide

N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 143651657) has the molecular formula C20H16BrF2N3O2S and a molecular weight of 480.33 g/mol. Its IUPAC name is N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide
PubChem CID143651657
Molecular FormulaC20H16BrF2N3O2S
Molecular Weight480.33 g/mol
Exact Mass479.01
IUPAC NameN-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide
SMILESCN(C)Cc1ccc(Br)cc1-c1sc(NC(=O)c2c(F)cccc2F)nc1C=O
InChIInChI=1S/C20H16BrF2N3O2S/c1-26(2)9-11-6-7-12(21)8-13(11)18-16(10-27)24-20(29-18)25-19(28)17-14(22)4-3-5-15(17)23/h3-8,10H,9H2,1-2H3,(H,24,25,28)
InChIKeyZVTQXBJWMOLFDO-UHFFFAOYSA-N
XLogP4.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide (CID 143651657) is N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide is CN(C)Cc1ccc(Br)cc1-c1sc(NC(=O)c2c(F)cccc2F)nc1C=O.
What is the InChIKey of N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The InChIKey is ZVTQXBJWMOLFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O2S/c1-26(2)9-11-6-7-12(21)8-13(11)18-16(10-27)24-20(29-18)25-19(28)17-14(22)4-3-5-15(17)23/h3-8,10H,9H2,1-2H3,(H,24,25,28).
What are the key properties of N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 480.33 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-bromo-2-[(dimethylamino)methyl]phenyl]-4-formyl-1,3-thiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 143651657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).