[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C22H17N3O4S3 — CID 16505935

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16505935) has the molecular formula C22H17N3O4S3 and a molecular weight of 483.60 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

• Compound Name: [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
• PubChem CID: 16505935
• Molecular Formula: C22H17N3O4S3
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.04
• IUPAC Name: [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
• SMILES: O=C1CSc2ccc(C(=O)OCC(=O)N3N=C(c4cccs4)CC3c3cccs3)cc2N1
• InChI: InChI=1S/C22H17N3O4S3/c26-20-12-32-18-6-5-13(9-14(18)23-20)22(28)29-11-21(27)25-16(19-4-2-8-31-19)10-15(24-25)17-3-1-7-30-17/h1-9,16H,10-12H2,(H,23,26)
• InChIKey: ZEVWYWHCDQGSRM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?

The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16505935) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?

The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is O=C1CSc2ccc(C(=O)OCC(=O)N3N=C(c4cccs4)CC3c3cccs3)cc2N1.

What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?

The InChIKey is ZEVWYWHCDQGSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S3/c26-20-12-32-18-6-5-13(9-14(18)23-20)22(28)29-11-21(27)25-16(19-4-2-8-31-19)10-15(24-25)17-3-1-7-30-17/h1-9,16H,10-12H2,(H,23,26).

What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 483.60 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16505935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).