2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C23H21N3O3S2 — CID 4690492

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 4690492) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
• PubChem CID: 4690492
• Molecular Formula: C23H21N3O3S2
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.10
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
• SMILES: C#CCn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2cc(OC)ccc21
• InChI: InChI=1S/C23H21N3O3S2/c1-3-11-26-19-9-8-17(29-2)13-20(19)31-23(26)24-21(27)14-30-15-22(28)25-12-10-16-6-4-5-7-18(16)25/h1,4-9,13H,10-12,14-15H2,2H3/b24-23-
• InChIKey: YZNRUUVVUROMLT-VHXPQNKSSA-N
• XLogP: 3.09
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 4690492) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2cc(OC)ccc21.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

The InChIKey is YZNRUUVVUROMLT-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-3-11-26-19-9-8-17(29-2)13-20(19)31-23(26)24-21(27)14-30-15-22(28)25-12-10-16-6-4-5-7-18(16)25/h1,4-9,13H,10-12,14-15H2,2H3/b24-23-.

What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 451.57 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 4690492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).