2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid

C19H15F6NO4S — CID 57402806

IUPAC2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H15F6NO4S/c20-18(21,22)13-5-11(6-14(8-13)19(23,24)25)9-26-10-12(7-17(27)28)15-3-1-2-4-16(15)31(26,29)30/h1-6,8,12H,7,9-10H2,(H,27,28)
InChIKeyDLNBXCYVDZWCQE-UHFFFAOYSA-N
MW467.39 g/mol
LogP4.49
Rot. Bonds4

About 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid

2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid (PubChem CID 57402806) has the molecular formula C19H15F6NO4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid
PubChem CID57402806
Molecular FormulaC19H15F6NO4S
Molecular Weight467.39 g/mol
Exact Mass467.06
IUPAC Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H15F6NO4S/c20-18(21,22)13-5-11(6-14(8-13)19(23,24)25)9-26-10-12(7-17(27)28)15-3-1-2-4-16(15)31(26,29)30/h1-6,8,12H,7,9-10H2,(H,27,28)
InChIKeyDLNBXCYVDZWCQE-UHFFFAOYSA-N
XLogP4.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid (CID 57402806) is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid is O=C(O)CC1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
The InChIKey is DLNBXCYVDZWCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO4S/c20-18(21,22)13-5-11(6-14(8-13)19(23,24)25)9-26-10-12(7-17(27)28)15-3-1-2-4-16(15)31(26,29)30/h1-6,8,12H,7,9-10H2,(H,27,28).
What are the key properties of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid has a molecular weight of 467.39 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid is sourced from PubChem (CID 57402806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).