N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide

C23H22ClN3O4S2 — CID 3420141

About N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide

N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide (PubChem CID 3420141) has the molecular formula C23H22ClN3O4S2 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
• PubChem CID: 3420141
• Molecular Formula: C23H22ClN3O4S2
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.07
• IUPAC Name: N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
• SMILES: C=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCc3ccccc32)sc2cc(Cl)ccc21
• InChI: InChI=1S/C23H22ClN3O4S2/c1-2-11-27-19-10-9-17(24)13-20(19)32-23(27)25-21(28)14-33(30,31)15-22(29)26-12-5-7-16-6-3-4-8-18(16)26/h2-4,6,8-10,13H,1,5,7,11-12,14-15H2/b25-23-
• InChIKey: UUXOVMJQKGEYKF-BZZOAKBMSA-N
• XLogP: 3.36
• TPSA: 88.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide?

The IUPAC name of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide (CID 3420141) is N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide.

What is the SMILES notation for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide?

The canonical SMILES for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide is C=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCc3ccccc32)sc2cc(Cl)ccc21.

What is the InChIKey of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide?

The InChIKey is UUXOVMJQKGEYKF-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H22ClN3O4S2/c1-2-11-27-19-10-9-17(24)13-20(19)32-23(27)25-21(28)14-33(30,31)15-22(29)26-12-5-7-16-6-3-4-8-18(16)26/h2-4,6,8-10,13H,1,5,7,11-12,14-15H2/b25-23-.

What are the key properties of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide?

N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide has a molecular weight of 504.03 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide is sourced from PubChem (CID 3420141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).