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

C17H15F3N2O3S — CID 71536186

IUPAC2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c2c(s/c1=N\C(=O)c1cccc(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)11-5-3-4-10(8-11)15(25)21-16-22(9-14(23)24)12-6-1-2-7-13(12)26-16/h3-5,8H,1-2,6-7,9H2,(H,23,24)/b21-16-
InChIKeyWBQYHEXQMPQHRO-PGMHBOJBSA-N
MW384.38 g/mol
LogP3.27
Rot. Bonds3

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

2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 71536186) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid
PubChem CID71536186
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c2c(s/c1=N\C(=O)c1cccc(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)11-5-3-4-10(8-11)15(25)21-16-22(9-14(23)24)12-6-1-2-7-13(12)26-16/h3-5,8H,1-2,6-7,9H2,(H,23,24)/b21-16-
InChIKeyWBQYHEXQMPQHRO-PGMHBOJBSA-N
XLogP3.27
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.27
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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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]acetic acid?
The IUPAC name of 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid (CID 71536186) is 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid is O=C(O)Cn1c2c(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]acetic acid?
The InChIKey is WBQYHEXQMPQHRO-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c18-17(19,20)11-5-3-4-10(8-11)15(25)21-16-22(9-14(23)24)12-6-1-2-7-13(12)26-16/h3-5,8H,1-2,6-7,9H2,(H,23,24)/b21-16-.
What are the key properties of 2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid?
2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 384.38 g/mol, XLogP of 3.27, 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]acetic acid is sourced from PubChem (CID 71536186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).