2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one

C17H20N4OS — CID 135644459

IUPAC2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\CC(C)C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C17H20N4OS/c1-10(2)9-18-11(3)15-12(4)20-21(16(15)22)17-19-13-7-5-6-8-14(13)23-17/h5-8,10,20H,9H2,1-4H3/b18-11+
InChIKeyOVOZRJYQVTZTAL-WOJGMQOQSA-N
MW328.44 g/mol
LogP3.55
Rot. Bonds4

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

2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135644459) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
PubChem CID135644459
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\CC(C)C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C17H20N4OS/c1-10(2)9-18-11(3)15-12(4)20-21(16(15)22)17-19-13-7-5-6-8-14(13)23-17/h5-8,10,20H,9H2,1-4H3/b18-11+
InChIKeyOVOZRJYQVTZTAL-WOJGMQOQSA-N
XLogP3.55
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one (CID 135644459) is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one is C/C(=N\CC(C)C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is OVOZRJYQVTZTAL-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-10(2)9-18-11(3)15-12(4)20-21(16(15)22)17-19-13-7-5-6-8-14(13)23-17/h5-8,10,20H,9H2,1-4H3/b18-11+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 328.44 g/mol, XLogP of 3.55, 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)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135644459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).