2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

C13H8ClF3N4O2S2 — CID 55636640

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H8ClF3N4O2S2/c14-5-1-2-7-6(3-5)18-10(23)8(24-7)4-9(22)19-12-21-20-11(25-12)13(15,16)17/h1-3,8H,4H2,(H,18,23)(H,19,21,22)
InChIKeyJNYPAHMQOUTMBC-UHFFFAOYSA-N
MW408.81 g/mol
LogP3.65
Rot. Bonds3

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 55636640) has the molecular formula C13H8ClF3N4O2S2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID55636640
Molecular FormulaC13H8ClF3N4O2S2
Molecular Weight408.81 g/mol
Exact Mass407.97
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H8ClF3N4O2S2/c14-5-1-2-7-6(3-5)18-10(23)8(24-7)4-9(22)19-12-21-20-11(25-12)13(15,16)17/h1-3,8H,4H2,(H,18,23)(H,19,21,22)
InChIKeyJNYPAHMQOUTMBC-UHFFFAOYSA-N
XLogP3.65
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 40953171
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-fluorophenyl)acetamide
CID 51284892
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
CID 7220977
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-quinolin-8-ylacetamide
CID 24566416
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 134037676
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55960303
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-pyrazol-1-ylphenyl)acetamide
CID 55932309
2-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 143287362

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 55636640) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(CC1Sc2ccc(Cl)cc2NC1=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JNYPAHMQOUTMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4O2S2/c14-5-1-2-7-6(3-5)18-10(23)8(24-7)4-9(22)19-12-21-20-11(25-12)13(15,16)17/h1-3,8H,4H2,(H,18,23)(H,19,21,22).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 408.81 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 55636640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).