(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone

C44H36F2N2O8S2 — CID 158687378

IUPAC(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
SMILESCCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccc(F)cc21.COC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C23H20FNO4S.C21H16FNO4S/c1-3-12-29-23-19-14-18(24)10-11-20(19)30(27,28)25(2)21(23)22(26)17-9-8-15-6-4-5-7-16(15)13-17;1-23-19(20(24)15-8-7-13-5-3-4-6-14(13)11-15)21(27-2)17-10-9-16(22)12-18(17)28(23,25)26/h4-11,13-14H,3,12H2,1-2H3;3-12H,1-2H3
InChIKeyIFXIAEODLCKCQM-UHFFFAOYSA-N
MW822.91 g/mol
LogP8.40
Rot. Bonds8

About (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone

(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone (PubChem CID 158687378) has the molecular formula C44H36F2N2O8S2 and a molecular weight of 822.91 g/mol. Its IUPAC name is (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
PubChem CID158687378
Molecular FormulaC44H36F2N2O8S2
Molecular Weight822.91 g/mol
Exact Mass822.19
IUPAC Name(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
SMILESCCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccc(F)cc21.COC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C23H20FNO4S.C21H16FNO4S/c1-3-12-29-23-19-14-18(24)10-11-20(19)30(27,28)25(2)21(23)22(26)17-9-8-15-6-4-5-7-16(15)13-17;1-23-19(20(24)15-8-7-13-5-3-4-6-14(13)11-15)21(27-2)17-10-9-16(22)12-18(17)28(23,25)26/h4-11,13-14H,3,12H2,1-2H3;3-12H,1-2H3
InChIKeyIFXIAEODLCKCQM-UHFFFAOYSA-N
XLogP8.40
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.91
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The IUPAC name of (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone (CID 158687378) is (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone.
What is the SMILES notation for (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The canonical SMILES for (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone is CCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccc(F)cc21.COC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2cc(F)ccc21.
What is the InChIKey of (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The InChIKey is IFXIAEODLCKCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4S.C21H16FNO4S/c1-3-12-29-23-19-14-18(24)10-11-20(19)30(27,28)25(2)21(23)22(26)17-9-8-15-6-4-5-7-16(15)13-17;1-23-19(20(24)15-8-7-13-5-3-4-6-14(13)11-15)21(27-2)17-10-9-16(22)12-18(17)28(23,25)26/h4-11,13-14H,3,12H2,1-2H3;3-12H,1-2H3.
What are the key properties of (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone has a molecular weight of 822.91 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone is sourced from PubChem (CID 158687378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).