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

C17H14F3NO4S — CID 57395821

IUPAC2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14F3NO4S/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/h1-5,7,10H,6,8-9H2,(H,22,23)
InChIKeyJIYOUJVUEXKGMY-UHFFFAOYSA-N
MW385.36 g/mol
LogP2.87
Rot. Bonds4

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

2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid (PubChem CID 57395821) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid
PubChem CID57395821
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC Name2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14F3NO4S/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/h1-5,7,10H,6,8-9H2,(H,22,23)
InChIKeyJIYOUJVUEXKGMY-UHFFFAOYSA-N
XLogP2.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 705446
2-[2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 2793644
2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3858914
4-((N-(4-fluorobenzyl)phenylsulfonamido)methyl)-cyclohexanecarboxylic acid
CID 25205186
1-[(3,4-Difluorophenyl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid
CID 2564278
2-[2-(4-Fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 3861969
2-[1,1-Dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1lambda6,2-benzothiazin-4-yl]acetic acid
CID 57390538
2-[2-[(2-Fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazin-4-yl]acetic acid
CID 57394062
1-[(4-Fluorophenyl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid
CID 1044274
2-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazin-4-yl]acetic acid
CID 57402806
2-(4-Fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3578422
2-(3-Fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 16779598

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid (CID 57395821) is 2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid is O=C(O)CC1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
The InChIKey is JIYOUJVUEXKGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4S/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/h1-5,7,10H,6,8-9H2,(H,22,23).
What are the key properties of 2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid?
2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid has a molecular weight of 385.36 g/mol, XLogP of 2.87, 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-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1λ6,2-benzothiazin-4-yl]acetic acid is sourced from PubChem (CID 57395821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).