methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C20H23N3O5S2 — CID 5007826

About methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 5007826) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5007826
• Molecular Formula: C20H23N3O5S2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.11
• IUPAC Name: methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C20H23N3O5S2/c1-3-6-23-15-5-4-14(19(26)27-2)11-16(15)30-20(23)21-17(24)12-29-13-18(25)22-7-9-28-10-8-22/h3-5,11H,1,6-10,12-13H2,2H3/b21-20-
• InChIKey: CCBJKQRUACQYNM-MRCUWXFGSA-N
• XLogP: 1.69
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 5007826) is methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is CCBJKQRUACQYNM-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-3-6-23-15-5-4-14(19(26)27-2)11-16(15)30-20(23)21-17(24)12-29-13-18(25)22-7-9-28-10-8-22/h3-5,11H,1,6-10,12-13H2,2H3/b21-20-.

What are the key properties of methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5007826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).