2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide

C20H12F5N3O3S — CID 162538111

IUPAC2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide
SMILESNC(=O)c1c(F)ccc(OCc2nc3cc(C#CCNC(=O)C(F)(F)F)ccc3s2)c1F
InChIInChI=1S/C20H12F5N3O3S/c21-11-4-5-13(17(22)16(11)18(26)29)31-9-15-28-12-8-10(3-6-14(12)32-15)2-1-7-27-19(30)20(23,24)25/h3-6,8H,7,9H2,(H2,26,29)(H,27,30)
InChIKeyKZNNJVBDBTVPEV-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.28
Rot. Bonds5

About 2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide

2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide (PubChem CID 162538111) has the molecular formula C20H12F5N3O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide
PubChem CID162538111
Molecular FormulaC20H12F5N3O3S
Molecular Weight469.39 g/mol
Exact Mass469.05
IUPAC Name2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide
SMILESNC(=O)c1c(F)ccc(OCc2nc3cc(C#CCNC(=O)C(F)(F)F)ccc3s2)c1F
InChIInChI=1S/C20H12F5N3O3S/c21-11-4-5-13(17(22)16(11)18(26)29)31-9-15-28-12-8-10(3-6-14(12)32-15)2-1-7-27-19(30)20(23,24)25/h3-6,8H,7,9H2,(H2,26,29)(H,27,30)
InChIKeyKZNNJVBDBTVPEV-UHFFFAOYSA-N
XLogP3.28
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-ethoxy-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide
CID 46237012
2,6-difluoro-3-[(6-methyl-1,3-benzothiazol-2-yl)methoxy]benzamide
CID 46237268
methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate
CID 59402909
2,6-difluoro-3-[[5-(2-hydroxyphenyl)-1,3-benzothiazol-2-yl]methoxy]benzamide
CID 59402767
3-[[5-(cyclopenten-1-yl)-1,3-benzothiazol-2-yl]methoxy]-2,6-difluorobenzamide
CID 59402666
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane
CID 143542920
2,6-difluoro-3-[(6-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]benzamide
CID 67506078
methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate
CID 90153603
2,6-difluoro-3-[(6-propyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]benzamide
CID 59403032
2,6-difluoro-3-[[6-(1,1,2,2,2-pentafluoroethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide
CID 90154016
2,6-difluoro-3-[(4-methyl-1,3-benzothiazol-2-yl)methoxy]benzamide
CID 46237267
2,6-difluoro-3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)benzamide;ethane
CID 142447134

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide?
The IUPAC name of 2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide (CID 162538111) is 2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide.
What is the SMILES notation for 2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide?
The canonical SMILES for 2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide is NC(=O)c1c(F)ccc(OCc2nc3cc(C#CCNC(=O)C(F)(F)F)ccc3s2)c1F.
What is the InChIKey of 2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide?
The InChIKey is KZNNJVBDBTVPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N3O3S/c21-11-4-5-13(17(22)16(11)18(26)29)31-9-15-28-12-8-10(3-6-14(12)32-15)2-1-7-27-19(30)20(23,24)25/h3-6,8H,7,9H2,(H2,26,29)(H,27,30).
What are the key properties of 2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide?
2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide has a molecular weight of 469.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[[5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-1,3-benzothiazol-2-yl]methoxy]benzamide is sourced from PubChem (CID 162538111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).