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

C29H23FN2O5S — CID 142725087

IUPAC1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)C1=C(O)c2ccccc2N(Cc2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C29H23FN2O5S/c30-22-12-10-20(11-13-22)18-32-26-9-5-4-8-25(26)27(33)28(38(32,35)36)29(34)31-23-14-16-24(17-15-23)37-19-21-6-2-1-3-7-21/h1-17,33H,18-19H2,(H,31,34)
InChIKeyIHKSNWWRSAXWLO-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.62
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 142725087) has the molecular formula C29H23FN2O5S and a molecular weight of 530.58 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide
PubChem CID142725087
Molecular FormulaC29H23FN2O5S
Molecular Weight530.58 g/mol
Exact Mass530.13
IUPAC Name1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)C1=C(O)c2ccccc2N(Cc2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C29H23FN2O5S/c30-22-12-10-20(11-13-22)18-32-26-9-5-4-8-25(26)27(33)28(38(32,35)36)29(34)31-23-14-16-24(17-15-23)37-19-21-6-2-1-3-7-21/h1-17,33H,18-19H2,(H,31,34)
InChIKeyIHKSNWWRSAXWLO-UHFFFAOYSA-N
XLogP5.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592310
2-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]carbamoyl]benzamide
CID 20524381
3-(4-fluoroanilino)-N-(4-phenylmethoxyphenyl)propanamide
CID 109037756
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988928
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
N-[4-(phenoxymethyl)phenyl]benzamide
CID 141092226
2-[(4-phenylmethoxyphenyl)carbamoyl]benzoate
CID 7033170
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 113214398
2-chloro-5-phenylmethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 72710604
5-[(4-fluorophenoxy)methyl]-N-(4-phenylphenyl)furan-2-carboxamide
CID 19413095
5-fluoro-N-(4-phenylmethoxyphenyl)-2-(tetrazol-1-yl)benzamide
CID 29127859
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759131

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide (CID 142725087) is 1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)C1=C(O)c2ccccc2N(Cc2ccc(F)cc2)S1(=O)=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is IHKSNWWRSAXWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O5S/c30-22-12-10-20(11-13-22)18-32-26-9-5-4-8-25(26)27(33)28(38(32,35)36)29(34)31-23-14-16-24(17-15-23)37-19-21-6-2-1-3-7-21/h1-17,33H,18-19H2,(H,31,34).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide?
1-[(4-fluorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 5.62, 7 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-2,2-dioxo-N-(4-phenylmethoxyphenyl)-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 142725087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).