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

C19H14F2N2O3S2 — CID 54545213

IUPACmethyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCOC(=O)CC1Sc2cccc(F)c2N(Cc2nc3cc(F)ccc3s2)C1=O
InChIInChI=1S/C19H14F2N2O3S2/c1-26-17(24)8-15-19(25)23(18-11(21)3-2-4-14(18)27-15)9-16-22-12-7-10(20)5-6-13(12)28-16/h2-7,15H,8-9H2,1H3
InChIKeyZGBAQGNUXULAOI-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.15
Rot. Bonds4

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

methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate (PubChem CID 54545213) has the molecular formula C19H14F2N2O3S2 and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
PubChem CID54545213
Molecular FormulaC19H14F2N2O3S2
Molecular Weight420.46 g/mol
Exact Mass420.04
IUPAC Namemethyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCOC(=O)CC1Sc2cccc(F)c2N(Cc2nc3cc(F)ccc3s2)C1=O
InChIInChI=1S/C19H14F2N2O3S2/c1-26-17(24)8-15-19(25)23(18-11(21)3-2-4-14(18)27-15)9-16-22-12-7-10(20)5-6-13(12)28-16/h2-7,15H,8-9H2,1H3
InChIKeyZGBAQGNUXULAOI-UHFFFAOYSA-N
XLogP4.15
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate (CID 54545213) is methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate is COC(=O)CC1Sc2cccc(F)c2N(Cc2nc3cc(F)ccc3s2)C1=O.
What is the InChIKey of methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
The InChIKey is ZGBAQGNUXULAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3S2/c1-26-17(24)8-15-19(25)23(18-11(21)3-2-4-14(18)27-15)9-16-22-12-7-10(20)5-6-13(12)28-16/h2-7,15H,8-9H2,1H3.
What are the key properties of methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?
methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate has a molecular weight of 420.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 54545213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).