N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

C24H21FN2O3S — CID 5308240

IUPACN-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CS3=O)c1
InChIInChI=1S/C24H21FN2O3S/c1-15-3-4-16(2)20(11-15)26-24(29)18-7-10-22-21(12-18)27(23(28)14-31(22)30)13-17-5-8-19(25)9-6-17/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyMWYJZRBSCGEUEY-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.35
Rot. Bonds4

About N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (PubChem CID 5308240) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
PubChem CID5308240
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC NameN-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CS3=O)c1
InChIInChI=1S/C24H21FN2O3S/c1-15-3-4-16(2)20(11-15)26-24(29)18-7-10-22-21(12-18)27(23(28)14-31(22)30)13-17-5-8-19(25)9-6-17/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyMWYJZRBSCGEUEY-UHFFFAOYSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (CID 5308240) is N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is Cc1ccc(C)c(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CS3=O)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The InChIKey is MWYJZRBSCGEUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-15-3-4-16(2)20(11-15)26-24(29)18-7-10-22-21(12-18)27(23(28)14-31(22)30)13-17-5-8-19(25)9-6-17/h3-12H,13-14H2,1-2H3,(H,26,29).
What are the key properties of N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5308240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).