N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide

C22H17F3N2O3S — CID 142502310

IUPACN-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)CS2
InChIInChI=1S/C22H17F3N2O3S/c23-22(24,25)16-4-1-3-14(9-16)12-27-18-10-15(6-7-19(18)31-13-20(27)28)21(29)26-11-17-5-2-8-30-17/h1-10H,11-13H2,(H,26,29)
InChIKeyBUQQBSHZXLOSQJ-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.87
Rot. Bonds5

About N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide

N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide (PubChem CID 142502310) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
PubChem CID142502310
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC NameN-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)CS2
InChIInChI=1S/C22H17F3N2O3S/c23-22(24,25)16-4-1-3-14(9-16)12-27-18-10-15(6-7-19(18)31-13-20(27)28)21(29)26-11-17-5-2-8-30-17/h1-10H,11-13H2,(H,26,29)
InChIKeyBUQQBSHZXLOSQJ-UHFFFAOYSA-N
XLogP4.87
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579296
N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 161084593
4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579072
4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one
CID 152959970
4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4165949
N-(furan-2-ylmethyl)-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide
CID 46277487
N-(furan-2-ylmethyl)-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
CID 47061689
4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745349
N-(furan-2-ylmethyl)-3-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
CID 4615432
ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662642
4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4165945
3-[[4,5-dimethyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 71958421

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide (CID 142502310) is N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide is O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)CS2.
What is the InChIKey of N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide?
The InChIKey is BUQQBSHZXLOSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c23-22(24,25)16-4-1-3-14(9-16)12-27-18-10-15(6-7-19(18)31-13-20(27)28)21(29)26-11-17-5-2-8-30-17/h1-10H,11-13H2,(H,26,29).
What are the key properties of N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide?
N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 142502310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).