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

C18H14F3NO4S — CID 57394061

IUPAC(2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
SMILESO=C(O)/C=C1\CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H14F3NO4S/c19-18(20,21)14-7-5-12(6-8-14)10-22-11-13(9-17(23)24)15-3-1-2-4-16(15)27(22,25)26/h1-9H,10-11H2,(H,23,24)/b13-9+
InChIKeyZWBWKYODEICDBB-UKTHLTGXSA-N
MW397.37 g/mol
LogP3.38
Rot. Bonds3

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

(2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid (PubChem CID 57394061) has the molecular formula C18H14F3NO4S and a molecular weight of 397.37 g/mol. Its IUPAC name is (2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
PubChem CID57394061
Molecular FormulaC18H14F3NO4S
Molecular Weight397.37 g/mol
Exact Mass397.06
IUPAC Name(2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
SMILESO=C(O)/C=C1\CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H14F3NO4S/c19-18(20,21)14-7-5-12(6-8-14)10-22-11-13(9-17(23)24)15-3-1-2-4-16(15)27(22,25)26/h1-9H,10-11H2,(H,23,24)/b13-9+
InChIKeyZWBWKYODEICDBB-UKTHLTGXSA-N
XLogP3.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid (CID 57394061) is (2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid is O=C(O)/C=C1\CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The InChIKey is ZWBWKYODEICDBB-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H14F3NO4S/c19-18(20,21)14-7-5-12(6-8-14)10-22-11-13(9-17(23)24)15-3-1-2-4-16(15)27(22,25)26/h1-9H,10-11H2,(H,23,24)/b13-9+.
What are the key properties of (2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
(2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid has a molecular weight of 397.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid is sourced from PubChem (CID 57394061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).