methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C18H17ClN4O7S2 — CID 4623217

About methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4623217) has the molecular formula C18H17ClN4O7S2 and a molecular weight of 500.94 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4623217
• Molecular Formula: C18H17ClN4O7S2
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.02
• IUPAC Name: methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2cc(C)on2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C18H17ClN4O7S2/c1-10-5-14(22-30-10)20-15(24)8-32(27,28)9-16(25)21-18-23(7-17(26)29-2)12-4-3-11(19)6-13(12)31-18/h3-6H,7-9H2,1-2H3,(H,20,22,24)/b21-18-
• InChIKey: NTODYYCUSMXUAZ-UZYVYHOESA-N
• XLogP: 1.31
• TPSA: 149.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	1.31
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-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4623217) is methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2cc(C)on2)sc2cc(Cl)ccc21.

What is the InChIKey of methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is NTODYYCUSMXUAZ-UZYVYHOESA-N. The full InChI is InChI=1S/C18H17ClN4O7S2/c1-10-5-14(22-30-10)20-15(24)8-32(27,28)9-16(25)21-18-23(7-17(26)29-2)12-4-3-11(19)6-13(12)31-18/h3-6H,7-9H2,1-2H3,(H,20,22,24)/b21-18-.

What are the key properties of methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 500.94 g/mol, XLogP of 1.31, 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-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4623217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).