methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C18H18N4O7S3 — CID 4139507

About methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4139507) has the molecular formula C18H18N4O7S3 and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4139507
• Molecular Formula: C18H18N4O7S3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.03
• IUPAC Name: methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2nccs2)sc2cc(OC)ccc21
• InChI: InChI=1S/C18H18N4O7S3/c1-28-11-3-4-12-13(7-11)31-18(22(12)8-16(25)29-2)21-15(24)10-32(26,27)9-14(23)20-17-19-5-6-30-17/h3-7H,8-10H2,1-2H3,(H,19,20,23)/b21-18-
• InChIKey: MUYAAZQBNYFLSR-UZYVYHOESA-N
• XLogP: 0.82
• TPSA: 146.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4139507) is methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2nccs2)sc2cc(OC)ccc21.

What is the InChIKey of methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is MUYAAZQBNYFLSR-UZYVYHOESA-N. The full InChI is InChI=1S/C18H18N4O7S3/c1-28-11-3-4-12-13(7-11)31-18(22(12)8-16(25)29-2)21-15(24)10-32(26,27)9-14(23)20-17-19-5-6-30-17/h3-7H,8-10H2,1-2H3,(H,19,20,23)/b21-18-.

What are the key properties of methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 498.56 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4139507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).