methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C17H17N3O4S2 — CID 43941039

About methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941039) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941039
• Molecular Formula: C17H17N3O4S2
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.07
• IUPAC Name: methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2sc(C)nc2C)sc2cc(OC)ccc21
• InChI: InChI=1S/C17H17N3O4S2/c1-9-15(25-10(2)18-9)16(22)19-17-20(8-14(21)24-4)12-6-5-11(23-3)7-13(12)26-17/h5-7H,8H2,1-4H3/b19-17-
• InChIKey: LKQSALXEDPZZRW-ZPHPHTNESA-N
• XLogP: 2.70
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 43941039) is methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2sc(C)nc2C)sc2cc(OC)ccc21.

What is the InChIKey of methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is LKQSALXEDPZZRW-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-9-15(25-10(2)18-9)16(22)19-17-20(8-14(21)24-4)12-6-5-11(23-3)7-13(12)26-17/h5-7H,8H2,1-4H3/b19-17-.

What are the key properties of methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 391.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).