(2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid

C21H19BrFNO4S — CID 67754778

About (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid

(2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid (PubChem CID 67754778) has the molecular formula C21H19BrFNO4S and a molecular weight of 480.36 g/mol. Its IUPAC name is (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid
• PubChem CID: 67754778
• Molecular Formula: C21H19BrFNO4S
• Molecular Weight: 480.36 g/mol
• Exact Mass: 479.02
• IUPAC Name: (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid
• SMILES: CC(C)(C)Oc1ccc2c(c1)S/C(=C\C(=O)O)C(=O)N2Cc1ccc(Br)cc1F
• InChI: InChI=1S/C21H19BrFNO4S/c1-21(2,3)28-14-6-7-16-17(9-14)29-18(10-19(25)26)20(27)24(16)11-12-4-5-13(22)8-15(12)23/h4-10H,11H2,1-3H3,(H,25,26)/b18-10-
• InChIKey: SWZZLCTYDOHNGT-ZDLGFXPLSA-N
• XLogP: 5.37
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.36
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid?

The IUPAC name of (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid (CID 67754778) is (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid.

What is the SMILES notation for (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid?

The canonical SMILES for (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid is CC(C)(C)Oc1ccc2c(c1)S/C(=C\C(=O)O)C(=O)N2Cc1ccc(Br)cc1F.

What is the InChIKey of (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid?

The InChIKey is SWZZLCTYDOHNGT-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H19BrFNO4S/c1-21(2,3)28-14-6-7-16-17(9-14)29-18(10-19(25)26)20(27)24(16)11-12-4-5-13(22)8-15(12)23/h4-10H,11H2,1-3H3,(H,25,26)/b18-10-.

What are the key properties of (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid?

(2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid has a molecular weight of 480.36 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid is sourced from PubChem (CID 67754778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).