(2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid

C17H14FNO4S — CID 57397604

IUPAC(2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
SMILESO=C(O)/C=C1\CN(Cc2ccccc2F)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14FNO4S/c18-15-7-3-1-5-12(15)10-19-11-13(9-17(20)21)14-6-2-4-8-16(14)24(19,22)23/h1-9H,10-11H2,(H,20,21)/b13-9+
InChIKeyOBIFESXQBVKXSC-UKTHLTGXSA-N
MW347.37 g/mol
LogP2.50
Rot. Bonds3

About (2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid

(2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid (PubChem CID 57397604) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is (2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
PubChem CID57397604
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name(2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
SMILESO=C(O)/C=C1\CN(Cc2ccccc2F)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14FNO4S/c18-15-7-3-1-5-12(15)10-19-11-13(9-17(20)21)14-6-2-4-8-16(14)24(19,22)23/h1-9H,10-11H2,(H,20,21)/b13-9+
InChIKeyOBIFESXQBVKXSC-UKTHLTGXSA-N
XLogP2.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid (CID 57397604) is (2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid is O=C(O)/C=C1\CN(Cc2ccccc2F)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The InChIKey is OBIFESXQBVKXSC-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H14FNO4S/c18-15-7-3-1-5-12(15)10-19-11-13(9-17(20)21)14-6-2-4-8-16(14)24(19,22)23/h1-9H,10-11H2,(H,20,21)/b13-9+.
What are the key properties of (2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
(2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid has a molecular weight of 347.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid is sourced from PubChem (CID 57397604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).