methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C20H17N3O3S2 — CID 7153664

About methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153664) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 7153664
• Molecular Formula: C20H17N3O3S2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.07
• IUPAC Name: methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C20H17N3O3S2/c1-11-8-12(2)17-14(9-11)23(10-16(24)26-3)20(28-17)22-18(25)19-21-13-6-4-5-7-15(13)27-19/h4-9H,10H2,1-3H3/b22-20-
• InChIKey: WJSRDHJBQPWLSO-XDOYNYLZSA-N
• XLogP: 3.84
• TPSA: 73.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 7153664) is methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2c(C)cc(C)cc21.

What is the InChIKey of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is WJSRDHJBQPWLSO-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-11-8-12(2)17-14(9-11)23(10-16(24)26-3)20(28-17)22-18(25)19-21-13-6-4-5-7-15(13)27-19/h4-9H,10H2,1-3H3/b22-20-.

What are the key properties of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 411.51 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).