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

C17H15ClN4O6S3 — CID 4586485

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

methyl 2-[6-chloro-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4586485) has the molecular formula C17H15ClN4O6S3 and a molecular weight of 502.98 g/mol. Its IUPAC name is methyl 2-[6-chloro-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-chloro-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4586485
• Molecular Formula: C17H15ClN4O6S3
• Molecular Weight: 502.98 g/mol
• Exact Mass: 501.98
• IUPAC Name: methyl 2-[6-chloro-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(Cl)ccc21
• InChI: InChI=1S/C17H15ClN4O6S3/c1-28-15(25)7-22-11-3-2-10(18)6-12(11)30-17(22)21-14(24)9-31(26,27)8-13(23)20-16-19-4-5-29-16/h2-6H,7-9H2,1H3,(H,19,20,23)/b21-17-
• InChIKey: OWUSWDYREROLHF-FXBPSFAMSA-N
• XLogP: 1.47
• TPSA: 136.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-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-chloro-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4586485) is methyl 2-[6-chloro-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-chloro-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-chloro-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(Cl)ccc21.

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

The InChIKey is OWUSWDYREROLHF-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H15ClN4O6S3/c1-28-15(25)7-22-11-3-2-10(18)6-12(11)30-17(22)21-14(24)9-31(26,27)8-13(23)20-16-19-4-5-29-16/h2-6H,7-9H2,1H3,(H,19,20,23)/b21-17-.

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

methyl 2-[6-chloro-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 502.98 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-chloro-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4586485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).