2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid

C18H17F3N2O3S — CID 71536187

IUPAC2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C18H17F3N2O3S/c1-10(16(25)26)23-13-7-2-3-8-14(13)27-17(23)22-15(24)11-5-4-6-12(9-11)18(19,20)21/h4-6,9-10H,2-3,7-8H2,1H3,(H,25,26)/b22-17-
InChIKeyXSXRXTNOKNNJKW-XLNRJJMWSA-N
MW398.41 g/mol
LogP3.83
Rot. Bonds3

About 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid

2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid (PubChem CID 71536187) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
PubChem CID71536187
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C18H17F3N2O3S/c1-10(16(25)26)23-13-7-2-3-8-14(13)27-17(23)22-15(24)11-5-4-6-12(9-11)18(19,20)21/h4-6,9-10H,2-3,7-8H2,1H3,(H,25,26)/b22-17-
InChIKeyXSXRXTNOKNNJKW-XLNRJJMWSA-N
XLogP3.83
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461699
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 3369020
2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid
CID 71537587
N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305611
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 40885230
N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305756
N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305676
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 4281720
2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 71538156
2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461757
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 40886520
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid?
The IUPAC name of 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid (CID 71536187) is 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid is CC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(C(F)(F)F)c1)CCCC2.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid?
The InChIKey is XSXRXTNOKNNJKW-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-10(16(25)26)23-13-7-2-3-8-14(13)27-17(23)22-15(24)11-5-4-6-12(9-11)18(19,20)21/h4-6,9-10H,2-3,7-8H2,1H3,(H,25,26)/b22-17-.
What are the key properties of 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid?
2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid has a molecular weight of 398.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid is sourced from PubChem (CID 71536187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).