4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one

C12H10N4OS — CID 135608237

IUPAC4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=N/c1nc2ccccc2s1
InChIInChI=1S/C12H10N4OS/c1-7-8(11(17)16-15-7)6-13-12-14-9-4-2-3-5-10(9)18-12/h2-6H,1H3,(H2,15,16,17)/b13-6+
InChIKeyLJQIVLFKFBMZDW-AWNIVKPZSA-N
MW258.31 g/mol
LogP2.37
Rot. Bonds2

About 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 135608237) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID135608237
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=N/c1nc2ccccc2s1
InChIInChI=1S/C12H10N4OS/c1-7-8(11(17)16-15-7)6-13-12-14-9-4-2-3-5-10(9)18-12/h2-6H,1H3,(H2,15,16,17)/b13-6+
InChIKeyLJQIVLFKFBMZDW-AWNIVKPZSA-N
XLogP2.37
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yliminomethyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 4859511
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135657795
N-(1,3-benzothiazol-2-yl)-1-(2,6-dichlorophenyl)methanimine
CID 57169234
N-(1,3-benzothiazol-2-yl)ethanimine
CID 1083282
(E)-N-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)methanimine
CID 14963060
(4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one
CID 21205395
5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one
CID 4893037
4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 135463019
4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol
CID 5047427
5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135657877
5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135959219
2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 136824990

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 135608237) is 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/C=N/c1nc2ccccc2s1.
What is the InChIKey of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is LJQIVLFKFBMZDW-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-7-8(11(17)16-15-7)6-13-12-14-9-4-2-3-5-10(9)18-12/h2-6H,1H3,(H2,15,16,17)/b13-6+.
What are the key properties of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 258.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135608237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).