N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide

C16H11F3N2O2S — CID 11610007

IUPACN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2sc(CO)nc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)10-3-1-9(2-4-10)15(23)20-11-5-6-13-12(7-11)21-14(8-22)24-13/h1-7,22H,8H2,(H,20,23)
InChIKeyOIKHQFACFNPRJP-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.06
Rot. Bonds3

About N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide

N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 11610007) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID11610007
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2sc(CO)nc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)10-3-1-9(2-4-10)15(23)20-11-5-6-13-12(7-11)21-14(8-22)24-13/h1-7,22H,8H2,(H,20,23)
InChIKeyOIKHQFACFNPRJP-UHFFFAOYSA-N
XLogP4.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

SB-782443
CID 9951636
1,3-Benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate
CID 2379576
4-Bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 9950886
4-(Ethoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11163678
N-[2-(Aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
CID 11209975
4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11210430
4-Chloro-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11220874
4-(Tert-butoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11234067
4-Bromo-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
CID 11417553
4-tert-Butyl-N-(2-hydroxymethyl-1,3-benzothiazol-5-yl)-benzamide
CID 11461948
4-Tert-butyl-n-(2-methyl-benzothiazol-5-yl)-benzamide
CID 11472797
4-Chloro-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
CID 11566168

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide (CID 11610007) is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc2sc(CO)nc2c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is OIKHQFACFNPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c17-16(18,19)10-3-1-9(2-4-10)15(23)20-11-5-6-13-12(7-11)21-14(8-22)24-13/h1-7,22H,8H2,(H,20,23).
What are the key properties of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide?
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 352.34 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11610007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).