N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide

C21H19N3O2S3 — CID 42892188

About N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide

N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 42892188) has the molecular formula C21H19N3O2S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 42892188
• Molecular Formula: C21H19N3O2S3
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.06
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(-c2cccs2)sc1C(=O)N(CC1CCCO1)c1nc2ccccc2s1
• InChI: InChI=1S/C21H19N3O2S3/c1-13-18(29-19(22-13)17-9-5-11-27-17)20(25)24(12-14-6-4-10-26-14)21-23-15-7-2-3-8-16(15)28-21/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3
• InChIKey: QQICRVJSBTVZQS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 55.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide (CID 42892188) is N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccs2)sc1C(=O)N(CC1CCCO1)c1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?

The InChIKey is QQICRVJSBTVZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S3/c1-13-18(29-19(22-13)17-9-5-11-27-17)20(25)24(12-14-6-4-10-26-14)21-23-15-7-2-3-8-16(15)28-21/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3.

What are the key properties of N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?

N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42892188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).