ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate

C20H17FN2O3S2 — CID 10047525

IUPACethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2ccccc2N(Cc2nc3cccc(F)c3s2)C1=O
InChIInChI=1S/C20H17FN2O3S2/c1-2-26-18(24)10-16-20(25)23(14-8-3-4-9-15(14)27-16)11-17-22-13-7-5-6-12(21)19(13)28-17/h3-9,16H,2,10-11H2,1H3
InChIKeyFMXNZINSMJGFGH-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.40
Rot. Bonds5

About ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate

ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate (PubChem CID 10047525) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
PubChem CID10047525
Molecular FormulaC20H17FN2O3S2
Molecular Weight416.50 g/mol
Exact Mass416.07
IUPAC Nameethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2ccccc2N(Cc2nc3cccc(F)c3s2)C1=O
InChIInChI=1S/C20H17FN2O3S2/c1-2-26-18(24)10-16-20(25)23(14-8-3-4-9-15(14)27-16)11-17-22-13-7-5-6-12(21)19(13)28-17/h3-9,16H,2,10-11H2,1H3
InChIKeyFMXNZINSMJGFGH-UHFFFAOYSA-N
XLogP4.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate (CID 10047525) is ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate is CCOC(=O)CC1Sc2ccccc2N(Cc2nc3cccc(F)c3s2)C1=O.
What is the InChIKey of ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
The InChIKey is FMXNZINSMJGFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c1-2-26-18(24)10-16-20(25)23(14-8-3-4-9-15(14)27-16)11-17-22-13-7-5-6-12(21)19(13)28-17/h3-9,16H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate has a molecular weight of 416.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 10047525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).