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

C19H19N5O4S — CID 135728208

IUPACmethyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/NC(=O)C1CC1
InChIInChI=1S/C19H19N5O4S/c1-10(21-22-17(26)11-7-8-11)16-13(9-15(25)28-2)23-24(18(16)27)19-20-12-5-3-4-6-14(12)29-19/h3-6,11,23H,7-9H2,1-2H3,(H,22,26)/b21-10+
InChIKeyZADGVABGVMCBOW-UFFVCSGVSA-N
MW413.46 g/mol
LogP1.74
Rot. Bonds6

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

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135728208) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135728208
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Namemethyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/NC(=O)C1CC1
InChIInChI=1S/C19H19N5O4S/c1-10(21-22-17(26)11-7-8-11)16-13(9-15(25)28-2)23-24(18(16)27)19-20-12-5-3-4-6-14(12)29-19/h3-6,11,23H,7-9H2,1-2H3,(H,22,26)/b21-10+
InChIKeyZADGVABGVMCBOW-UFFVCSGVSA-N
XLogP1.74
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135512909
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-[4-[(E)-N-acetamido-C-ethylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135899432
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 137090272
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-[4-[N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090252
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
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
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 3414153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (CID 135728208) is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/NC(=O)C1CC1.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is ZADGVABGVMCBOW-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-10(21-22-17(26)11-7-8-11)16-13(9-15(25)28-2)23-24(18(16)27)19-20-12-5-3-4-6-14(12)29-19/h3-6,11,23H,7-9H2,1-2H3,(H,22,26)/b21-10+.
What are the key properties of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 413.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135728208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).