6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

C23H22F3N5O3S2 — CID 46832954

IUPAC6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCOc1cccc(/C=C/c2nc3sccn3c2C(=O)Nc2nnc(C(F)(F)F)s2)c1OCC(C)(C)C
InChIInChI=1S/C23H22F3N5O3S2/c1-22(2,3)12-34-17-13(6-5-7-15(17)33-4)8-9-14-16(31-10-11-35-21(31)27-14)18(32)28-20-30-29-19(36-20)23(24,25)26/h5-11H,12H2,1-4H3,(H,28,30,32)/b9-8+
InChIKeyKQWPYNVBAUKOGS-CMDGGOBGSA-N
MW537.59 g/mol
LogP6.12
Rot. Bonds7

About 6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 46832954) has the molecular formula C23H22F3N5O3S2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
PubChem CID46832954
Molecular FormulaC23H22F3N5O3S2
Molecular Weight537.59 g/mol
Exact Mass537.11
IUPAC Name6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCOc1cccc(/C=C/c2nc3sccn3c2C(=O)Nc2nnc(C(F)(F)F)s2)c1OCC(C)(C)C
InChIInChI=1S/C23H22F3N5O3S2/c1-22(2,3)12-34-17-13(6-5-7-15(17)33-4)8-9-14-16(31-10-11-35-21(31)27-14)18(32)28-20-30-29-19(36-20)23(24,25)26/h5-11H,12H2,1-4H3,(H,28,30,32)/b9-8+
InChIKeyKQWPYNVBAUKOGS-CMDGGOBGSA-N
XLogP6.12
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The IUPAC name of 6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 46832954) is 6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The canonical SMILES for 6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide is COc1cccc(/C=C/c2nc3sccn3c2C(=O)Nc2nnc(C(F)(F)F)s2)c1OCC(C)(C)C.
What is the InChIKey of 6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The InChIKey is KQWPYNVBAUKOGS-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H22F3N5O3S2/c1-22(2,3)12-34-17-13(6-5-7-15(17)33-4)8-9-14-16(31-10-11-35-21(31)27-14)18(32)28-20-30-29-19(36-20)23(24,25)26/h5-11H,12H2,1-4H3,(H,28,30,32)/b9-8+.
What are the key properties of 6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 46832954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).