[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate

C20H12F3N3O2S — CID 1473288

IUPAC[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate
SMILESO=C(ON=Cc1c(-c2ccccc2)nc2sccn12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F3N3O2S/c21-20(22,23)15-8-4-7-14(11-15)18(27)28-24-12-16-17(13-5-2-1-3-6-13)25-19-26(16)9-10-29-19/h1-12H
InChIKeyHLNUYBFOLXFRKG-UHFFFAOYSA-N
MW415.40 g/mol
LogP5.27
Rot. Bonds4

About [(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate

[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate (PubChem CID 1473288) has the molecular formula C20H12F3N3O2S and a molecular weight of 415.40 g/mol. Its IUPAC name is [(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate
PubChem CID1473288
Molecular FormulaC20H12F3N3O2S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC Name[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate
SMILESO=C(ON=Cc1c(-c2ccccc2)nc2sccn12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F3N3O2S/c21-20(22,23)15-8-4-7-14(11-15)18(27)28-24-12-16-17(13-5-2-1-3-6-13)25-19-26(16)9-10-29-19/h1-12H
InChIKeyHLNUYBFOLXFRKG-UHFFFAOYSA-N
XLogP5.27
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine
CID 57395520
N-[(3,4-dichlorophenyl)methoxy]-1-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methanimine
CID 155269219
4-[2-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]ethenyl]pyrimidin-2-amine
CID 69180922
dimethyl 2,6-dimethyl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 24823572
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
2,4-dioxo-N-[(Z)-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-1H-pyrimidine-6-carboxamide
CID 6256977
2,4-dioxo-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-1H-pyrimidine-6-carboxamide
CID 2320147
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
8-(6-phenylimidazo[2,1-b][1,3]thiazole-5-carbonyl)oxyoctyl 6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 11592429
N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 2314132
N-(2-methoxyethyl)-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134800055
6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 3747079

Frequently Asked Questions

What is the IUPAC name of [(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate (CID 1473288) is [(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate is O=C(ON=Cc1c(-c2ccccc2)nc2sccn12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate?
The InChIKey is HLNUYBFOLXFRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2S/c21-20(22,23)15-8-4-7-14(11-15)18(27)28-24-12-16-17(13-5-2-1-3-6-13)25-19-26(16)9-10-29-19/h1-12H.
What are the key properties of [(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate?
[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate has a molecular weight of 415.40 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 1473288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).