N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide

C22H22ClN3O5S2 — CID 3462256

About N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide (PubChem CID 3462256) has the molecular formula C22H22ClN3O5S2 and a molecular weight of 508.02 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide
• PubChem CID: 3462256
• Molecular Formula: C22H22ClN3O5S2
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.07
• IUPAC Name: N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide
• SMILES: COCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(Cl)ccc21
• InChI: InChI=1S/C22H22ClN3O5S2/c1-31-11-10-26-18-7-6-16(23)12-19(18)32-22(26)24-20(27)13-33(29,30)14-21(28)25-9-8-15-4-2-3-5-17(15)25/h2-7,12H,8-11,13-14H2,1H3/b24-22-
• InChIKey: IPFMTAHFLFTSNI-GYHWCHFESA-N
• XLogP: 2.43
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide?

The IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide (CID 3462256) is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide.

What is the SMILES notation for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide?

The canonical SMILES for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide is COCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(Cl)ccc21.

What is the InChIKey of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide?

The InChIKey is IPFMTAHFLFTSNI-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22ClN3O5S2/c1-31-11-10-26-18-7-6-16(23)12-19(18)32-22(26)24-20(27)13-33(29,30)14-21(28)25-9-8-15-4-2-3-5-17(15)25/h2-7,12H,8-11,13-14H2,1H3/b24-22-.

What are the key properties of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide?

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide has a molecular weight of 508.02 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide is sourced from PubChem (CID 3462256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).