N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide

C29H28N6O4S3 — CID 134238050

About N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide

N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide (PubChem CID 134238050) has the molecular formula C29H28N6O4S3 and a molecular weight of 620.78 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide
• PubChem CID: 134238050
• Molecular Formula: C29H28N6O4S3
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.13
• IUPAC Name: N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide
• SMILES: COc1cc(OCc2csc(-c3ccc(C(=O)N(CCO)C(C)C)cc3)n2)c2sc(-c3cn4nc(C)sc4n3)nc2c1
• InChI: InChI=1S/C29H28N6O4S3/c1-16(2)34(9-10-36)28(37)19-7-5-18(6-8-19)26-30-20(15-40-26)14-39-24-12-21(38-4)11-22-25(24)42-27(31-22)23-13-35-29(32-23)41-17(3)33-35/h5-8,11-13,15-16,36H,9-10,14H2,1-4H3
• InChIKey: BYUIJBURKIOUPI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 114.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide?

The IUPAC name of N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide (CID 134238050) is N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide is COc1cc(OCc2csc(-c3ccc(C(=O)N(CCO)C(C)C)cc3)n2)c2sc(-c3cn4nc(C)sc4n3)nc2c1.

What is the InChIKey of N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide?

The InChIKey is BYUIJBURKIOUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S3/c1-16(2)34(9-10-36)28(37)19-7-5-18(6-8-19)26-30-20(15-40-26)14-39-24-12-21(38-4)11-22-25(24)42-27(31-22)23-13-35-29(32-23)41-17(3)33-35/h5-8,11-13,15-16,36H,9-10,14H2,1-4H3.

What are the key properties of N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide?

N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide has a molecular weight of 620.78 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 134238050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).