sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide

C27H31N4NaO3S2 — CID 46832951

About sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide

sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide (PubChem CID 46832951) has the molecular formula C27H31N4NaO3S2 and a molecular weight of 546.69 g/mol. Its IUPAC name is sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide.

Molecular Properties

• Compound Name: sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide
• PubChem CID: 46832951
• Molecular Formula: C27H31N4NaO3S2
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.17
• IUPAC Name: sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide
• SMILES: COc1cccc(/C=C/c2nc3sccn3c2C(=O)[N-]c2nc(C(C)(C)C)cs2)c1OCC(C)(C)C.[Na+]
• InChI: InChI=1S/C27H32N4O3S2.Na/c1-26(2,3)16-34-22-17(9-8-10-19(22)33-7)11-12-18-21(31-13-14-35-25(31)28-18)23(32)30-24-29-20(15-36-24)27(4,5)6;/h8-15H,16H2,1-7H3,(H,29,30,32);/q;+1/p-1/b12-11+
• InChIKey: SEDXEPJTOXDQHQ-CALJPSDSSA-M
• XLogP: 4.60
• TPSA: 79.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide?

The IUPAC name of sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide (CID 46832951) is sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide.

What is the SMILES notation for sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide?

The canonical SMILES for sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide is COc1cccc(/C=C/c2nc3sccn3c2C(=O)[N-]c2nc(C(C)(C)C)cs2)c1OCC(C)(C)C.[Na+].

What is the InChIKey of sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide?

The InChIKey is SEDXEPJTOXDQHQ-CALJPSDSSA-M. The full InChI is InChI=1S/C27H32N4O3S2.Na/c1-26(2,3)16-34-22-17(9-8-10-19(22)33-7)11-12-18-21(31-13-14-35-25(31)28-18)23(32)30-24-29-20(15-36-24)27(4,5)6;/h8-15H,16H2,1-7H3,(H,29,30,32);/q;+1/p-1/b12-11+;.

What are the key properties of sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide?

sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide has a molecular weight of 546.69 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide is sourced from PubChem (CID 46832951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).