2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one

C16H16N4OS — CID 6995765

IUPAC2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one
SMILESC=C1NN(c2nc3ccccc3s2)C(=O)C1/C(C)=N/C1CC1
InChIInChI=1S/C16H16N4OS/c1-9(17-11-7-8-11)14-10(2)19-20(15(14)21)16-18-12-5-3-4-6-13(12)22-16/h3-6,11,14,19H,2,7-8H2,1H3/b17-9+
InChIKeyQKTOELUWLKWFQI-RQZCQDPDSA-N
MW312.40 g/mol
LogP2.90
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one

2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one (PubChem CID 6995765) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one
PubChem CID6995765
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one
SMILESC=C1NN(c2nc3ccccc3s2)C(=O)C1/C(C)=N/C1CC1
InChIInChI=1S/C16H16N4OS/c1-9(17-11-7-8-11)14-10(2)19-20(15(14)21)16-18-12-5-3-4-6-13(12)22-16/h3-6,11,14,19H,2,7-8H2,1H3/b17-9+
InChIKeyQKTOELUWLKWFQI-RQZCQDPDSA-N
XLogP2.90
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414944
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2253497
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727528
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one
CID 70624053
2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one
CID 66022565
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
5-amino-1-(1,3-benzothiazol-2-yl)pyrazolidin-3-one
CID 139227115
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
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135512909
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one (CID 6995765) is 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one is C=C1NN(c2nc3ccccc3s2)C(=O)C1/C(C)=N/C1CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one?
The InChIKey is QKTOELUWLKWFQI-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-9(17-11-7-8-11)14-10(2)19-20(15(14)21)16-18-12-5-3-4-6-13(12)22-16/h3-6,11,14,19H,2,7-8H2,1H3/b17-9+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one?
2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one has a molecular weight of 312.40 g/mol, XLogP of 2.90, 3 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-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one is sourced from PubChem (CID 6995765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).