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

C18H16F3NO4S — CID 57390538

IUPAC2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16F3NO4S/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/h1-8,13H,9-11H2,(H,23,24)
InChIKeyAVNPCXVWJBWVNP-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.47
Rot. Bonds4

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

2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid (PubChem CID 57390538) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid
PubChem CID57390538
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16F3NO4S/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/h1-8,13H,9-11H2,(H,23,24)
InChIKeyAVNPCXVWJBWVNP-UHFFFAOYSA-N
XLogP3.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid (CID 57390538) is 2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid is O=C(O)CC1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
The InChIKey is AVNPCXVWJBWVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/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/h1-8,13H,9-11H2,(H,23,24).
What are the key properties of 2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid has a molecular weight of 399.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid is sourced from PubChem (CID 57390538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).