methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate

C20H20N4O6S3 — CID 5147656

About methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 5147656) has the molecular formula C20H20N4O6S3 and a molecular weight of 508.60 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5147656
• Molecular Formula: C20H20N4O6S3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.05
• IUPAC Name: methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C20H20N4O6S3/c1-3-30-17(27)9-24-13-5-4-12(18(28)29-2)8-14(13)33-20(24)23-16(26)11-31-10-15(25)22-19-21-6-7-32-19/h4-8H,3,9-11H2,1-2H3,(H,21,22,25)/b23-20-
• InChIKey: UMGWIUQHZAVRSI-ATJXCDBQSA-N
• XLogP: 2.31
• TPSA: 128.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 5147656) is methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is UMGWIUQHZAVRSI-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H20N4O6S3/c1-3-30-17(27)9-24-13-5-4-12(18(28)29-2)8-14(13)33-20(24)23-16(26)11-31-10-15(25)22-19-21-6-7-32-19/h4-8H,3,9-11H2,1-2H3,(H,21,22,25)/b23-20-.

What are the key properties of methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5147656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).