N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

C21H17F3N2O3S2 — CID 31835478

IUPACN-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C1Nc2cc(C(F)(F)F)ccc2S[C@H]1CC(=O)N(Cc1ccco1)Cc1cccs1
InChIInChI=1S/C21H17F3N2O3S2/c22-21(23,24)13-5-6-17-16(9-13)25-20(28)18(31-17)10-19(27)26(11-14-3-1-7-29-14)12-15-4-2-8-30-15/h1-9,18H,10-12H2,(H,25,28)/t18-/m0/s1
InChIKeyFTBWFSUOOXWOCD-SFHVURJKSA-N
MW466.51 g/mol
LogP5.39
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 31835478) has the molecular formula C21H17F3N2O3S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID31835478
Molecular FormulaC21H17F3N2O3S2
Molecular Weight466.51 g/mol
Exact Mass466.06
IUPAC NameN-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C1Nc2cc(C(F)(F)F)ccc2S[C@H]1CC(=O)N(Cc1ccco1)Cc1cccs1
InChIInChI=1S/C21H17F3N2O3S2/c22-21(23,24)13-5-6-17-16(9-13)25-20(28)18(31-17)10-19(27)26(11-14-3-1-7-29-14)12-15-4-2-8-30-15/h1-9,18H,10-12H2,(H,25,28)/t18-/m0/s1
InChIKeyFTBWFSUOOXWOCD-SFHVURJKSA-N
XLogP5.39
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 31835478) is N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C1Nc2cc(C(F)(F)F)ccc2S[C@H]1CC(=O)N(Cc1ccco1)Cc1cccs1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is FTBWFSUOOXWOCD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17F3N2O3S2/c22-21(23,24)13-5-6-17-16(9-13)25-20(28)18(31-17)10-19(27)26(11-14-3-1-7-29-14)12-15-4-2-8-30-15/h1-9,18H,10-12H2,(H,25,28)/t18-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 466.51 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 31835478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).