ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate

C19H18N6O3S — CID 135403500

IUPACethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1/N=C(\C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C19H18N6O3S/c1-4-28-18(27)12-9-20-23-16(12)21-10(2)15-11(3)24-25(17(15)26)19-22-13-7-5-6-8-14(13)29-19/h5-9,24H,4H2,1-3H3,(H,20,23)/b21-10+
InChIKeySLPOZPWPVBACCV-UFFVCSGVSA-N
MW410.46 g/mol
LogP3.12
Rot. Bonds5

About ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate

ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate (PubChem CID 135403500) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate
PubChem CID135403500
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Nameethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1/N=C(\C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C19H18N6O3S/c1-4-28-18(27)12-9-20-23-16(12)21-10(2)15-11(3)24-25(17(15)26)19-22-13-7-5-6-8-14(13)29-19/h5-9,24H,4H2,1-3H3,(H,20,23)/b21-10+
InChIKeySLPOZPWPVBACCV-UFFVCSGVSA-N
XLogP3.12
TPSA118.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644485
2-(1,3-benzothiazol-2-yl)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727663
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644459
2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727654
2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 136755570
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727588
2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 3767949
2-(1,3-benzothiazol-2-yl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135644456
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-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135747449
2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 3765644
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate (CID 135403500) is ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1/N=C(\C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate?
The InChIKey is SLPOZPWPVBACCV-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-4-28-18(27)12-9-20-23-16(12)21-10(2)15-11(3)24-25(17(15)26)19-22-13-7-5-6-8-14(13)29-19/h5-9,24H,4H2,1-3H3,(H,20,23)/b21-10+.
What are the key properties of ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 135403500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).