ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate

C17H17ClN2O5S3 — CID 16938325

About ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 16938325) has the molecular formula C17H17ClN2O5S3 and a molecular weight of 460.99 g/mol. Its IUPAC name is ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16938325
• Molecular Formula: C17H17ClN2O5S3
• Molecular Weight: 460.99 g/mol
• Exact Mass: 460.00
• IUPAC Name: ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C17H17ClN2O5S3/c1-3-24-11-5-6-12-13(9-11)26-17(20(12)10-15(21)25-4-2)19-28(22,23)16-8-7-14(18)27-16/h5-9H,3-4,10H2,1-2H3/b19-17-
• InChIKey: AWGSUEVRGYIXJH-ZPHPHTNESA-N
• XLogP: 3.67
• TPSA: 86.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.99
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 16938325) is ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc(OCC)ccc21.

What is the InChIKey of ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is AWGSUEVRGYIXJH-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H17ClN2O5S3/c1-3-24-11-5-6-12-13(9-11)26-17(20(12)10-15(21)25-4-2)19-28(22,23)16-8-7-14(18)27-16/h5-9H,3-4,10H2,1-2H3/b19-17-.

What are the key properties of ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 460.99 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16938325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).