methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate

C23H20N4O3S — CID 135747457

About methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135747457) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate
• PubChem CID: 135747457
• Molecular Formula: C23H20N4O3S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.13
• IUPAC Name: methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate
• SMILES: COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C=N/C1Cc2ccccc2C1
• InChI: InChI=1S/C23H20N4O3S/c1-30-21(28)12-19-17(13-24-16-10-14-6-2-3-7-15(14)11-16)22(29)27(26-19)23-25-18-8-4-5-9-20(18)31-23/h2-9,13,16,26H,10-12H2,1H3/b24-13+
• InChIKey: BWJWKZVNVLKQFI-ZMOGYAJESA-N
• XLogP: 3.08
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate?

The IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 135747457) is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate.

What is the SMILES notation for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate?

The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C=N/C1Cc2ccccc2C1.

What is the InChIKey of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate?

The InChIKey is BWJWKZVNVLKQFI-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-30-21(28)12-19-17(13-24-16-10-14-6-2-3-7-15(14)11-16)22(29)27(26-19)23-25-18-8-4-5-9-20(18)31-23/h2-9,13,16,26H,10-12H2,1H3/b24-13+.

What are the key properties of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate?

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 432.51 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135747457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).