2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide

C10H8F3N3O2S — CID 3076412

IUPAC2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC(N)=O
InChIInChI=1S/C10H8F3N3O2S/c11-10(12,13)18-5-1-2-6-7(3-5)19-9(15)16(6)4-8(14)17/h1-3,15H,4H2,(H2,14,17)/b15-9-
InChIKeyXUMKCMLZXFPSMJ-DHDCSXOGSA-N
MW291.25 g/mol
LogP1.57
Rot. Bonds3

About 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide

2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide (PubChem CID 3076412) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide
PubChem CID3076412
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC(N)=O
InChIInChI=1S/C10H8F3N3O2S/c11-10(12,13)18-5-1-2-6-7(3-5)19-9(15)16(6)4-8(14)17/h1-3,15H,4H2,(H2,14,17)/b15-9-
InChIKeyXUMKCMLZXFPSMJ-DHDCSXOGSA-N
XLogP1.57
TPSA81.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide?
The IUPAC name of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide (CID 3076412) is 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide.
What is the SMILES notation for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide?
The canonical SMILES for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC(N)=O.
What is the InChIKey of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide?
The InChIKey is XUMKCMLZXFPSMJ-DHDCSXOGSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c11-10(12,13)18-5-1-2-6-7(3-5)19-9(15)16(6)4-8(14)17/h1-3,15H,4H2,(H2,14,17)/b15-9-.
What are the key properties of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide?
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide has a molecular weight of 291.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetamide is sourced from PubChem (CID 3076412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).