ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate

C20H19BrFNO4S — CID 10367343

IUPACethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2cccc(OC)c2N(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C20H19BrFNO4S/c1-3-27-18(24)10-17-20(25)23(11-12-7-8-13(21)9-14(12)22)19-15(26-2)5-4-6-16(19)28-17/h4-9,17H,3,10-11H2,1-2H3
InChIKeyFYVMLDXRXHEYQE-UHFFFAOYSA-N
MW468.34 g/mol
LogP4.56
Rot. Bonds6

About ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate

ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate (PubChem CID 10367343) has the molecular formula C20H19BrFNO4S and a molecular weight of 468.34 g/mol. Its IUPAC name is ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
PubChem CID10367343
Molecular FormulaC20H19BrFNO4S
Molecular Weight468.34 g/mol
Exact Mass467.02
IUPAC Nameethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2cccc(OC)c2N(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C20H19BrFNO4S/c1-3-27-18(24)10-17-20(25)23(11-12-7-8-13(21)9-14(12)22)19-15(26-2)5-4-6-16(19)28-17/h4-9,17H,3,10-11H2,1-2H3
InChIKeyFYVMLDXRXHEYQE-UHFFFAOYSA-N
XLogP4.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate (CID 10367343) is ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate is CCOC(=O)CC1Sc2cccc(OC)c2N(Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate?
The InChIKey is FYVMLDXRXHEYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO4S/c1-3-27-18(24)10-17-20(25)23(11-12-7-8-13(21)9-14(12)22)19-15(26-2)5-4-6-16(19)28-17/h4-9,17H,3,10-11H2,1-2H3.
What are the key properties of ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate?
ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate has a molecular weight of 468.34 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 10367343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).