3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate

C21H18F3N3O4S — CID 42590424

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)12-6-7-16-14(10-12)25-19(29)17(32-16)11-18(28)31-9-3-8-27-15-5-2-1-4-13(15)26-20(27)30/h1-2,4-7,10,17H,3,8-9,11H2,(H,25,29)(H,26,30)/t17-/m1/s1
InChIKeyWWRYJUNGBLCXSR-QGZVFWFLSA-N
MW465.45 g/mol
LogP3.78
Rot. Bonds6

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 42590424) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID42590424
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)12-6-7-16-14(10-12)25-19(29)17(32-16)11-18(28)31-9-3-8-27-15-5-2-1-4-13(15)26-20(27)30/h1-2,4-7,10,17H,3,8-9,11H2,(H,25,29)(H,26,30)/t17-/m1/s1
InChIKeyWWRYJUNGBLCXSR-QGZVFWFLSA-N
XLogP3.78
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51507440
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 16502381
1,2-oxazol-5-ylmethyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 95581641
1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 94870035
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
CID 2973220
[(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 95613550
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-propoxyphenyl)acetamide
CID 2856384
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
N-(2-methoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2859533

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate (CID 42590424) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate is O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is WWRYJUNGBLCXSR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c22-21(23,24)12-6-7-16-14(10-12)25-19(29)17(32-16)11-18(28)31-9-3-8-27-15-5-2-1-4-13(15)26-20(27)30/h1-2,4-7,10,17H,3,8-9,11H2,(H,25,29)(H,26,30)/t17-/m1/s1.
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 465.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 42590424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).