(2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid

C17H12F3NO4S — CID 139086768

IUPAC(2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
SMILESO=C(O)/C=C1/CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H12F3NO4S/c18-13-7-15(20)14(19)5-11(13)9-21-8-10(6-17(22)23)12-3-1-2-4-16(12)26(21,24)25/h1-7H,8-9H2,(H,22,23)/b10-6-
InChIKeyRFMGKJNJIRXRAF-POHAHGRESA-N
MW383.35 g/mol
LogP2.78
Rot. Bonds3

About (2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid

(2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid (PubChem CID 139086768) has the molecular formula C17H12F3NO4S and a molecular weight of 383.35 g/mol. Its IUPAC name is (2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
PubChem CID139086768
Molecular FormulaC17H12F3NO4S
Molecular Weight383.35 g/mol
Exact Mass383.04
IUPAC Name(2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid
SMILESO=C(O)/C=C1/CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H12F3NO4S/c18-13-7-15(20)14(19)5-11(13)9-21-8-10(6-17(22)23)12-3-1-2-4-16(12)26(21,24)25/h1-7H,8-9H2,(H,22,23)/b10-6-
InChIKeyRFMGKJNJIRXRAF-POHAHGRESA-N
XLogP2.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The IUPAC name of (2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid (CID 139086768) is (2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid is O=C(O)/C=C1/CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
The InChIKey is RFMGKJNJIRXRAF-POHAHGRESA-N. The full InChI is InChI=1S/C17H12F3NO4S/c18-13-7-15(20)14(19)5-11(13)9-21-8-10(6-17(22)23)12-3-1-2-4-16(12)26(21,24)25/h1-7H,8-9H2,(H,22,23)/b10-6-.
What are the key properties of (2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid?
(2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid has a molecular weight of 383.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1λ6,2-benzothiazin-4-ylidene]acetic acid is sourced from PubChem (CID 139086768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).