[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

C23H21N3O2S2 — CID 18097462

About [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 18097462) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

• Compound Name: [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
• PubChem CID: 18097462
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
• SMILES: COc1ccc(-c2nc(C)c(C(=O)N3CCCC3c3nc4ccccc4s3)s2)cc1
• InChI: InChI=1S/C23H21N3O2S2/c1-14-20(30-21(24-14)15-9-11-16(28-2)12-10-15)23(27)26-13-5-7-18(26)22-25-17-6-3-4-8-19(17)29-22/h3-4,6,8-12,18H,5,7,13H2,1-2H3
• InChIKey: IDMRBDJFMAZXKY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?

The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 18097462) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?

The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is COc1ccc(-c2nc(C)c(C(=O)N3CCCC3c3nc4ccccc4s3)s2)cc1.

What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?

The InChIKey is IDMRBDJFMAZXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-14-20(30-21(24-14)15-9-11-16(28-2)12-10-15)23(27)26-13-5-7-18(26)22-25-17-6-3-4-8-19(17)29-22/h3-4,6,8-12,18H,5,7,13H2,1-2H3.

What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 435.57 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 18097462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).