methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate

C18H18N4O3S — CID 135414944

IUPACmethyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/C1CC1
InChIInChI=1S/C18H18N4O3S/c1-10(19-11-7-8-11)16-13(9-15(23)25-2)21-22(17(16)24)18-20-12-5-3-4-6-14(12)26-18/h3-6,11,21H,7-9H2,1-2H3/b19-10+
InChIKeyCCDPKUYLJWXKHA-VXLYETTFSA-N
MW370.43 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135414944) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135414944
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Namemethyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/C1CC1
InChIInChI=1S/C18H18N4O3S/c1-10(19-11-7-8-11)16-13(9-15(23)25-2)21-22(17(16)24)18-20-12-5-3-4-6-14(12)26-18/h3-6,11,21H,7-9H2,1-2H3/b19-10+
InChIKeyCCDPKUYLJWXKHA-VXLYETTFSA-N
XLogP2.46
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728208
methyl 2-[4-[(E)-N-acetamido-C-ethylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135899432
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728214
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687866
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135643678
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135747457
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728294
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135644555
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
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135512909
2-(1,3-benzothiazol-2-yl)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624652
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 137090272

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 135414944) is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/C1CC1.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is CCDPKUYLJWXKHA-VXLYETTFSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-10(19-11-7-8-11)16-13(9-15(23)25-2)21-22(17(16)24)18-20-12-5-3-4-6-14(12)26-18/h3-6,11,21H,7-9H2,1-2H3/b19-10+.
What are the key properties of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 370.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135414944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).