1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide

C23H19FN2O5S — CID 142725102

IUPAC1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(O)c3ccccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1
InChIInChI=1S/C23H19FN2O5S/c1-31-18-12-10-17(11-13-18)25-23(28)22-21(27)19-4-2-3-5-20(19)26(32(22,29)30)14-15-6-8-16(24)9-7-15/h2-13,27H,14H2,1H3,(H,25,28)
InChIKeySOXJUJITBOPBNG-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.05
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide

1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 142725102) has the molecular formula C23H19FN2O5S and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
PubChem CID142725102
Molecular FormulaC23H19FN2O5S
Molecular Weight454.48 g/mol
Exact Mass454.10
IUPAC Name1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(O)c3ccccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1
InChIInChI=1S/C23H19FN2O5S/c1-31-18-12-10-17(11-13-18)25-23(28)22-21(27)19-4-2-3-5-20(19)26(32(22,29)30)14-15-6-8-16(24)9-7-15/h2-13,27H,14H2,1H3,(H,25,28)
InChIKeySOXJUJITBOPBNG-UHFFFAOYSA-N
XLogP4.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide
CID 142725087
1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 54690088
3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide
CID 54679471
1-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-2-oxopyridine-3-carboxamide
CID 7597717
2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20938733
1-benzyl-6,7-dimethoxy-4-methyl-2,2-dioxo-N-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592804
2-amino-6-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276603
(4S)-2-amino-6-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690282
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43882858
N-[(4-fluorophenyl)methyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 87005885
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride
CID 173397381

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (CID 142725102) is 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is COc1ccc(NC(=O)C2=C(O)c3ccccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is SOXJUJITBOPBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5S/c1-31-18-12-10-17(11-13-18)25-23(28)22-21(27)19-4-2-3-5-20(19)26(32(22,29)30)14-15-6-8-16(24)9-7-15/h2-13,27H,14H2,1H3,(H,25,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?
1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 142725102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).