2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one

C18H20N4OS — CID 658838

IUPAC2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\C1CCCC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H20N4OS/c1-11(19-13-7-3-4-8-13)16-12(2)21-22(17(16)23)18-20-14-9-5-6-10-15(14)24-18/h5-6,9-10,13,21H,3-4,7-8H2,1-2H3/b19-11+
InChIKeyUSDVXIYQQBUUOD-YBFXNURJSA-N
MW340.45 g/mol
LogP3.84
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 658838) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one
PubChem CID658838
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\C1CCCC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H20N4OS/c1-11(19-13-7-3-4-8-13)16-12(2)21-22(17(16)23)18-20-14-9-5-6-10-15(14)24-18/h5-6,9-10,13,21H,3-4,7-8H2,1-2H3/b19-11+
InChIKeyUSDVXIYQQBUUOD-YBFXNURJSA-N
XLogP3.84
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.84
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 [1-(1,3-benzothiazol-2-yl)-5-hydroxy-1H-pyrazol-3-yl]acetate
CID 748054
Acetamide, N-2-benzothiazolyl-
CID 350459
N-[amino(1,3-benzothiazol-2-ylamino)methylene]-3-methylbutanamide
CID 9551574
N-(1,3-benzothiazol-2-yl)-2-methyl-N'-(2-methylpropanoyl)propanehydrazide
CID 1906778
N-(1,3-benzothiazol-2-yl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135460593
N'-{1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}-3-methylbutanohydrazide
CID 135481369
N-(1,3-benzothiazol-2-yl)-N'-(cyclopropylcarbonyl)cyclopropanecarbohydrazide
CID 723077
1-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrazol-5-ol
CID 654318
2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid
CID 713337
N'-(benzo[d]thiazol-2-yl)acetohydrazide
CID 872849
N-(benzo[d]thiazol-2-yl)-2-((3-ethyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3238257
2-(benzo[d]thiazol-2-yl)-4,5-dihydro-2H-benzo[e]indazol-1-ol
CID 25016377

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one (CID 658838) is 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one is C/C(=N\C1CCCC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is USDVXIYQQBUUOD-YBFXNURJSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-11(19-13-7-3-4-8-13)16-12(2)21-22(17(16)23)18-20-14-9-5-6-10-15(14)24-18/h5-6,9-10,13,21H,3-4,7-8H2,1-2H3/b19-11+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 340.45 g/mol, XLogP of 3.84, 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-cyclopentyl-C-methylcarbonimidoyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 658838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).