ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate

C20H16F2N2O3S2 — CID 11743637

IUPACethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2ccccc2N(Cc2nc3cc(F)c(F)cc3s2)C1=O
InChIInChI=1S/C20H16F2N2O3S2/c1-2-27-19(25)9-17-20(26)24(14-5-3-4-6-15(14)28-17)10-18-23-13-7-11(21)12(22)8-16(13)29-18/h3-8,17H,2,9-10H2,1H3
InChIKeyCTFXQBZDWGARAF-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.54
Rot. Bonds5

About ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate

ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate (PubChem CID 11743637) has the molecular formula C20H16F2N2O3S2 and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
PubChem CID11743637
Molecular FormulaC20H16F2N2O3S2
Molecular Weight434.49 g/mol
Exact Mass434.06
IUPAC Nameethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2ccccc2N(Cc2nc3cc(F)c(F)cc3s2)C1=O
InChIInChI=1S/C20H16F2N2O3S2/c1-2-27-19(25)9-17-20(26)24(14-5-3-4-6-15(14)28-17)10-18-23-13-7-11(21)12(22)8-16(13)29-18/h3-8,17H,2,9-10H2,1H3
InChIKeyCTFXQBZDWGARAF-UHFFFAOYSA-N
XLogP4.54
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate (CID 11743637) is ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate is CCOC(=O)CC1Sc2ccccc2N(Cc2nc3cc(F)c(F)cc3s2)C1=O.
What is the InChIKey of ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
The InChIKey is CTFXQBZDWGARAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S2/c1-2-27-19(25)9-17-20(26)24(14-5-3-4-6-15(14)28-17)10-18-23-13-7-11(21)12(22)8-16(13)29-18/h3-8,17H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate has a molecular weight of 434.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 11743637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).