6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

C23H21F3N4O3S2 — CID 46832656

IUPAC6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCOc1cccc(/C=C/c2nc3sccn3c2C(=O)Nc2nc(C(F)(F)F)cs2)c1OCC(C)C
InChIInChI=1S/C23H21F3N4O3S2/c1-13(2)11-33-19-14(5-4-6-16(19)32-3)7-8-15-18(30-9-10-34-22(30)27-15)20(31)29-21-28-17(12-35-21)23(24,25)26/h4-10,12-13H,11H2,1-3H3,(H,28,29,31)/b8-7+
InChIKeyZSGGLLMMFYVSFX-BQYQJAHWSA-N
MW522.57 g/mol
LogP6.34
Rot. Bonds8

About 6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 46832656) has the molecular formula C23H21F3N4O3S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
PubChem CID46832656
Molecular FormulaC23H21F3N4O3S2
Molecular Weight522.57 g/mol
Exact Mass522.10
IUPAC Name6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCOc1cccc(/C=C/c2nc3sccn3c2C(=O)Nc2nc(C(F)(F)F)cs2)c1OCC(C)C
InChIInChI=1S/C23H21F3N4O3S2/c1-13(2)11-33-19-14(5-4-6-16(19)32-3)7-8-15-18(30-9-10-34-22(30)27-15)20(31)29-21-28-17(12-35-21)23(24,25)26/h4-10,12-13H,11H2,1-3H3,(H,28,29,31)/b8-7+
InChIKeyZSGGLLMMFYVSFX-BQYQJAHWSA-N
XLogP6.34
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The IUPAC name of 6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 46832656) is 6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The canonical SMILES for 6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide is COc1cccc(/C=C/c2nc3sccn3c2C(=O)Nc2nc(C(F)(F)F)cs2)c1OCC(C)C.
What is the InChIKey of 6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The InChIKey is ZSGGLLMMFYVSFX-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H21F3N4O3S2/c1-13(2)11-33-19-14(5-4-6-16(19)32-3)7-8-15-18(30-9-10-34-22(30)27-15)20(31)29-21-28-17(12-35-21)23(24,25)26/h4-10,12-13H,11H2,1-3H3,(H,28,29,31)/b8-7+.
What are the key properties of 6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 46832656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).