(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone

C24H20FNO6S — CID 46297331

IUPAC(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCOc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C24H20FNO6S/c1-30-18-8-6-17(7-9-18)26-14-23(33(28,29)22-11-5-16(25)13-19(22)26)24(27)15-4-10-20(31-2)21(12-15)32-3/h4-14H,1-3H3
InChIKeyPKVRZJIZJMZLNQ-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.50
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone

(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (PubChem CID 46297331) has the molecular formula C24H20FNO6S and a molecular weight of 469.49 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
PubChem CID46297331
Molecular FormulaC24H20FNO6S
Molecular Weight469.49 g/mol
Exact Mass469.10
IUPAC Name(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCOc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C24H20FNO6S/c1-30-18-8-6-17(7-9-18)26-14-23(33(28,29)22-11-5-16(25)13-19(22)26)24(27)15-4-10-20(31-2)21(12-15)32-3/h4-14H,1-3H3
InChIKeyPKVRZJIZJMZLNQ-UHFFFAOYSA-N
XLogP4.50
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (CID 46297331) is (3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is COc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1.
What is the InChIKey of (3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The InChIKey is PKVRZJIZJMZLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO6S/c1-30-18-8-6-17(7-9-18)26-14-23(33(28,29)22-11-5-16(25)13-19(22)26)24(27)15-4-10-20(31-2)21(12-15)32-3/h4-14H,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone has a molecular weight of 469.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is sourced from PubChem (CID 46297331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).