2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine

C31H31F10N5O3S4 — CID 159084070

About 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine

2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine (PubChem CID 159084070) has the molecular formula C31H31F10N5O3S4 and a molecular weight of 839.87 g/mol. Its IUPAC name is 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine.

Molecular Properties

• Compound Name: 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine
• PubChem CID: 159084070
• Molecular Formula: C31H31F10N5O3S4
• Molecular Weight: 839.87 g/mol
• Exact Mass: 839.12
• IUPAC Name: 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine
• SMILES: Cc1cn2c(C(=O)CCc3cccc(S(F)(F)(F)(F)F)c3)c(C)nc2s1.Cc1cn2c(C(=O)O)c(C)nc2s1.NCc1cccc(S(F)(F)(F)(F)F)c1
• InChI: InChI=1S/C16H15F5N2OS2.C8H8N2O2S.C7H8F5NS/c1-10-9-23-15(11(2)22-16(23)25-10)14(24)7-6-12-4-3-5-13(8-12)26(17,18,19,20)21;1-4-3-10-6(7(11)12)5(2)9-8(10)13-4;8-14(9,10,11,12)7-3-1-2-6(4-7)5-13/h3-5,8-9H,6-7H2,1-2H3;3H,1-2H3,(H,11,12);1-4H,5,13H2
• InChIKey: KBFHZYXTYXKAPE-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.87
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine?

The IUPAC name of 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine (CID 159084070) is 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine.

What is the SMILES notation for 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine?

The canonical SMILES for 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine is Cc1cn2c(C(=O)CCc3cccc(S(F)(F)(F)(F)F)c3)c(C)nc2s1.Cc1cn2c(C(=O)O)c(C)nc2s1.NCc1cccc(S(F)(F)(F)(F)F)c1.

What is the InChIKey of 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine?

The InChIKey is KBFHZYXTYXKAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N2OS2.C8H8N2O2S.C7H8F5NS/c1-10-9-23-15(11(2)22-16(23)25-10)14(24)7-6-12-4-3-5-13(8-12)26(17,18,19,20)21;1-4-3-10-6(7(11)12)5(2)9-8(10)13-4;8-14(9,10,11,12)7-3-1-2-6(4-7)5-13/h3-5,8-9H,6-7H2,1-2H3;3H,1-2H3,(H,11,12);1-4H,5,13H2.

What are the key properties of 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine?

2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine has a molecular weight of 839.87 g/mol, XLogP of 12.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[3-(pentafluoro-λ6-sulfanyl)phenyl]methanamine is sourced from PubChem (CID 159084070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).