4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide

C23H16F4N2O3S — CID 170745334

IUPAC4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
SMILESO=C(NCc1c(F)cc(F)cc1F)c1ccc2c(c1)SCC(=O)N2Cc1c(O)cccc1F
InChIInChI=1S/C23H16F4N2O3S/c24-13-7-17(26)14(18(27)8-13)9-28-23(32)12-4-5-19-21(6-12)33-11-22(31)29(19)10-15-16(25)2-1-3-20(15)30/h1-8,30H,9-11H2,(H,28,32)
InChIKeyUHJIEUHCCRENEA-UHFFFAOYSA-N
MW476.45 g/mol
LogP4.52
Rot. Bonds5

About 4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide

4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide (PubChem CID 170745334) has the molecular formula C23H16F4N2O3S and a molecular weight of 476.45 g/mol. Its IUPAC name is 4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide.

Molecular Properties

Compound Name4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
PubChem CID170745334
Molecular FormulaC23H16F4N2O3S
Molecular Weight476.45 g/mol
Exact Mass476.08
IUPAC Name4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
SMILESO=C(NCc1c(F)cc(F)cc1F)c1ccc2c(c1)SCC(=O)N2Cc1c(O)cccc1F
InChIInChI=1S/C23H16F4N2O3S/c24-13-7-17(26)14(18(27)8-13)9-28-23(32)12-4-5-19-21(6-12)33-11-22(31)29(19)10-15-16(25)2-1-3-20(15)30/h1-8,30H,9-11H2,(H,28,32)
InChIKeyUHJIEUHCCRENEA-UHFFFAOYSA-N
XLogP4.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745434
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-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745349
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3369833
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
1-[(2-carbamoyl-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 170071729
3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 142502443
methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate
CID 170074156
4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5077617
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
The IUPAC name of 4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide (CID 170745334) is 4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide.
What is the SMILES notation for 4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
The canonical SMILES for 4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1ccc2c(c1)SCC(=O)N2Cc1c(O)cccc1F.
What is the InChIKey of 4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
The InChIKey is UHJIEUHCCRENEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O3S/c24-13-7-17(26)14(18(27)8-13)9-28-23(32)12-4-5-19-21(6-12)33-11-22(31)29(19)10-15-16(25)2-1-3-20(15)30/h1-8,30H,9-11H2,(H,28,32).
What are the key properties of 4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide has a molecular weight of 476.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide is sourced from PubChem (CID 170745334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).