2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

About 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135747449) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name	2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID	135747449
Molecular Formula	C23H22N4OS
Molecular Weight	402.52 g/mol
Exact Mass	402.15
IUPAC Name	2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILES	CC/C(=N\C1Cc2ccccc2C1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChI	InChI=1S/C23H22N4OS/c1-3-18(24-17-12-15-8-4-5-9-16(15)13-17)21-14(2)26-27(22(21)28)23-25-19-10-6-7-11-20(19)29-23/h4-11,17,26H,3,12-13H2,1-2H3/b24-18+
InChIKey	QTGHKGXOZYDOEC-HKOYGPOVSA-N
XLogP	4.45
TPSA	63.04 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 135747449) is 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is CC/C(=N\C1Cc2ccccc2C1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

The InChIKey is QTGHKGXOZYDOEC-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-3-18(24-17-12-15-8-4-5-9-16(15)13-17)21-14(2)26-27(22(21)28)23-25-19-10-6-7-11-20(19)29-23/h4-11,17,26H,3,12-13H2,1-2H3/b24-18+.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 402.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135747449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).