3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde

C17H11F3N4O2S — CID 123230236

IUPAC3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde
SMILESCn1cnc2c3nc(Nc4cc(C=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H11F3N4O2S/c1-24-8-21-14-11(24)3-5-13-15(14)23-16(27-13)22-10-6-9(7-25)2-4-12(10)26-17(18,19)20/h2-8H,1H3,(H,22,23)
InChIKeyYCVQRNQBEHZFBM-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.64
Rot. Bonds4

About 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde

3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde (PubChem CID 123230236) has the molecular formula C17H11F3N4O2S and a molecular weight of 392.36 g/mol. Its IUPAC name is 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde
PubChem CID123230236
Molecular FormulaC17H11F3N4O2S
Molecular Weight392.36 g/mol
Exact Mass392.06
IUPAC Name3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde
SMILESCn1cnc2c3nc(Nc4cc(C=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H11F3N4O2S/c1-24-8-21-14-11(24)3-5-13-15(14)23-16(27-13)22-10-6-9(7-25)2-4-12(10)26-17(18,19)20/h2-8H,1H3,(H,22,23)
InChIKeyYCVQRNQBEHZFBM-UHFFFAOYSA-N
XLogP4.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde (CID 123230236) is 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde is Cn1cnc2c3nc(Nc4cc(C=O)ccc4OC(F)(F)F)sc3ccc21.
What is the InChIKey of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde?
The InChIKey is YCVQRNQBEHZFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S/c1-24-8-21-14-11(24)3-5-13-15(14)23-16(27-13)22-10-6-9(7-25)2-4-12(10)26-17(18,19)20/h2-8H,1H3,(H,22,23).
What are the key properties of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde?
3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde has a molecular weight of 392.36 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 123230236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).