4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one

C22H19NO3S — CID 152959970

IUPAC4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one
SMILESO=C(CCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIInChI=1S/C22H19NO3S/c24-20(10-9-18-7-4-12-26-18)17-8-11-21-19(13-17)23(22(25)15-27-21)14-16-5-2-1-3-6-16/h1-8,11-13H,9-10,14-15H2
InChIKeyUQJGJXIRMFFMQA-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.73
Rot. Bonds6

About 4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one

4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one (PubChem CID 152959970) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one
PubChem CID152959970
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one
SMILESO=C(CCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIInChI=1S/C22H19NO3S/c24-20(10-9-18-7-4-12-26-18)17-8-11-21-19(13-17)23(22(25)15-27-21)14-16-5-2-1-3-6-16/h1-8,11-13H,9-10,14-15H2
InChIKeyUQJGJXIRMFFMQA-UHFFFAOYSA-N
XLogP4.73
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
CID 142502310
4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579296
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579072
N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 161084593
4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 3339809
4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 15991959
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
CID 129162121
N-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)formamide
CID 53213308

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one (CID 152959970) is 4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one is O=C(CCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2.
What is the InChIKey of 4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one?
The InChIKey is UQJGJXIRMFFMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c24-20(10-9-18-7-4-12-26-18)17-8-11-21-19(13-17)23(22(25)15-27-21)14-16-5-2-1-3-6-16/h1-8,11-13H,9-10,14-15H2.
What are the key properties of 4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one?
4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one has a molecular weight of 377.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 152959970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).