4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide

C23H20ClFN2O4S — CID 170745349

IUPAC4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide
SMILESCCOc1ccc(F)c(CN2C(=O)CSc3cc(C(=O)NCc4ccco4)ccc32)c1Cl
InChIInChI=1S/C23H20ClFN2O4S/c1-2-30-19-8-6-17(25)16(22(19)24)12-27-18-7-5-14(10-20(18)32-13-21(27)28)23(29)26-11-15-4-3-9-31-15/h3-10H,2,11-13H2,1H3,(H,26,29)
InChIKeyCHBAKOCTBJECBJ-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.04
Rot. Bonds7

About 4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide

4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide (PubChem CID 170745349) has the molecular formula C23H20ClFN2O4S and a molecular weight of 474.94 g/mol. Its IUPAC name is 4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide
PubChem CID170745349
Molecular FormulaC23H20ClFN2O4S
Molecular Weight474.94 g/mol
Exact Mass474.08
IUPAC Name4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide
SMILESCCOc1ccc(F)c(CN2C(=O)CSc3cc(C(=O)NCc4ccco4)ccc32)c1Cl
InChIInChI=1S/C23H20ClFN2O4S/c1-2-30-19-8-6-17(25)16(22(19)24)12-27-18-7-5-14(10-20(18)32-13-21(27)28)23(29)26-11-15-4-3-9-31-15/h3-10H,2,11-13H2,1H3,(H,26,29)
InChIKeyCHBAKOCTBJECBJ-UHFFFAOYSA-N
XLogP5.04
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745392
4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745385
4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745434
4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579296
4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745379
4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745428
3-ethoxy-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 35808851
N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
CID 142502310
4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579072
N-(furan-2-ylmethyl)-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide
CID 46277487
N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 161084593
5-ethyl-N-(furan-2-ylmethyl)-1,4-dioxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 53159210

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide?
The IUPAC name of 4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide (CID 170745349) is 4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide.
What is the SMILES notation for 4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide?
The canonical SMILES for 4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide is CCOc1ccc(F)c(CN2C(=O)CSc3cc(C(=O)NCc4ccco4)ccc32)c1Cl.
What is the InChIKey of 4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide?
The InChIKey is CHBAKOCTBJECBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O4S/c1-2-30-19-8-6-17(25)16(22(19)24)12-27-18-7-5-14(10-20(18)32-13-21(27)28)23(29)26-11-15-4-3-9-31-15/h3-10H,2,11-13H2,1H3,(H,26,29).
What are the key properties of 4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide?
4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide has a molecular weight of 474.94 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide is sourced from PubChem (CID 170745349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).