butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate

C23H25BrFNO4S — CID 54122525

IUPACbutyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCCCCOC(=O)CC1Sc2ccc(OCC)cc2N(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C23H25BrFNO4S/c1-3-5-10-30-22(27)13-21-23(28)26(14-15-6-7-16(24)11-18(15)25)19-12-17(29-4-2)8-9-20(19)31-21/h6-9,11-12,21H,3-5,10,13-14H2,1-2H3
InChIKeyNOSWJDLQDSCQDS-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.73
Rot. Bonds9

About butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate

butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate (PubChem CID 54122525) has the molecular formula C23H25BrFNO4S and a molecular weight of 510.43 g/mol. Its IUPAC name is butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
PubChem CID54122525
Molecular FormulaC23H25BrFNO4S
Molecular Weight510.43 g/mol
Exact Mass509.07
IUPAC Namebutyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCCCCOC(=O)CC1Sc2ccc(OCC)cc2N(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C23H25BrFNO4S/c1-3-5-10-30-22(27)13-21-23(28)26(14-15-6-7-16(24)11-18(15)25)19-12-17(29-4-2)8-9-20(19)31-21/h6-9,11-12,21H,3-5,10,13-14H2,1-2H3
InChIKeyNOSWJDLQDSCQDS-UHFFFAOYSA-N
XLogP5.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate (CID 54122525) is butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate is CCCCOC(=O)CC1Sc2ccc(OCC)cc2N(Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate?
The InChIKey is NOSWJDLQDSCQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFNO4S/c1-3-5-10-30-22(27)13-21-23(28)26(14-15-6-7-16(24)11-18(15)25)19-12-17(29-4-2)8-9-20(19)31-21/h6-9,11-12,21H,3-5,10,13-14H2,1-2H3.
What are the key properties of butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate?
butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate has a molecular weight of 510.43 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 54122525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).