2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid

C17H11F3N2O6S — CID 10502630

IUPAC2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2S1(=O)=O
InChIInChI=1S/C17H11F3N2O6S/c18-17(19,20)10-3-1-9(2-4-10)15(25)21-11-5-6-12-13(7-11)29(27,28)22(16(12)26)8-14(23)24/h1-7H,8H2,(H,21,25)(H,23,24)
InChIKeyAGMKLKKDVBIBRL-UHFFFAOYSA-N
MW428.34 g/mol
LogP2.19
Rot. Bonds4

About 2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid

2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid (PubChem CID 10502630) has the molecular formula C17H11F3N2O6S and a molecular weight of 428.34 g/mol. Its IUPAC name is 2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid
PubChem CID10502630
Molecular FormulaC17H11F3N2O6S
Molecular Weight428.34 g/mol
Exact Mass428.03
IUPAC Name2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2S1(=O)=O
InChIInChI=1S/C17H11F3N2O6S/c18-17(19,20)10-3-1-9(2-4-10)15(25)21-11-5-6-12-13(7-11)29(27,28)22(16(12)26)8-14(23)24/h1-7H,8H2,(H,21,25)(H,23,24)
InChIKeyAGMKLKKDVBIBRL-UHFFFAOYSA-N
XLogP2.19
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide
CID 122186720
2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid
CID 3257804
N-(2-benzyl-1-oxo-3H-isoindol-5-yl)-4-(trifluoromethyl)benzamide
CID 58708248
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60531543
6-methyl-5,5-dioxo-N-[4-(trifluoromethyl)phenyl]benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368471
N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide
CID 168838355
4-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 4880235
N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
CID 2083480
2-[4-[4-[[4-[4-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]phenyl]piperidin-1-yl]acetic acid;dihydrochloride
CID 153347790
N-[4-(trifluoromethyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 29406369
2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
CID 45435057
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid?
The IUPAC name of 2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid (CID 10502630) is 2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid?
The canonical SMILES for 2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid is O=C(O)CN1C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2S1(=O)=O.
What is the InChIKey of 2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid?
The InChIKey is AGMKLKKDVBIBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O6S/c18-17(19,20)10-3-1-9(2-4-10)15(25)21-11-5-6-12-13(7-11)29(27,28)22(16(12)26)8-14(23)24/h1-7H,8H2,(H,21,25)(H,23,24).
What are the key properties of 2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid?
2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid has a molecular weight of 428.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid is sourced from PubChem (CID 10502630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).