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

C20H21N3O7S2 — CID 4055613

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

methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4055613) has the molecular formula C20H21N3O7S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4055613
• Molecular Formula: C20H21N3O7S2
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.08
• IUPAC Name: methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCOCC2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C20H21N3O7S2/c1-3-6-23-15-5-4-14(19(26)29-2)11-16(15)31-20(23)21-17(24)12-32(27,28)13-18(25)22-7-9-30-10-8-22/h1,4-5,11H,6-10,12-13H2,2H3/b21-20-
• InChIKey: XEJCPPFQEBUFSZ-MRCUWXFGSA-N
• XLogP: -0.18
• TPSA: 124.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 4055613) is methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

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

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

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

The InChIKey is XEJCPPFQEBUFSZ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O7S2/c1-3-6-23-15-5-4-14(19(26)29-2)11-16(15)31-20(23)21-17(24)12-32(27,28)13-18(25)22-7-9-30-10-8-22/h1,4-5,11H,6-10,12-13H2,2H3/b21-20-.

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

methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 479.54 g/mol, XLogP of -0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4055613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).