ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C20H25N3O6S2 — CID 4192311

About ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4192311) has the molecular formula C20H25N3O6S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4192311
• Molecular Formula: C20H25N3O6S2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.12
• IUPAC Name: ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2cc(OC)ccc21
• InChI: InChI=1S/C20H25N3O6S2/c1-3-29-19(26)11-23-15-5-4-14(27-2)10-16(15)31-20(23)21-17(24)12-30-13-18(25)22-6-8-28-9-7-22/h4-5,10H,3,6-9,11-13H2,1-2H3/b21-20-
• InChIKey: UTEGIAJDFXQTNC-MRCUWXFGSA-N
• XLogP: 1.29
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4192311) is ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2cc(OC)ccc21.

What is the InChIKey of ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is UTEGIAJDFXQTNC-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H25N3O6S2/c1-3-29-19(26)11-23-15-5-4-14(27-2)10-16(15)31-20(23)21-17(24)12-30-13-18(25)22-6-8-28-9-7-22/h4-5,10H,3,6-9,11-13H2,1-2H3/b21-20-.

What are the key properties of ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 467.57 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4192311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).