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

C21H18N4O3S — CID 3996952

IUPACmethyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1ccccc1
InChIInChI=1S/C21H18N4O3S/c1-13(22-14-8-4-3-5-9-14)19-16(12-18(26)28-2)24-25(20(19)27)21-23-15-10-6-7-11-17(15)29-21/h3-11,24H,12H2,1-2H3/b22-13+
InChIKeyPIXPUSGFMLMDED-LPYMAVHISA-N
MW406.47 g/mol
LogP3.63
Rot. Bonds5

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

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 3996952) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID3996952
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Namemethyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1ccccc1
InChIInChI=1S/C21H18N4O3S/c1-13(22-14-8-4-3-5-9-14)19-16(12-18(26)28-2)24-25(20(19)27)21-23-15-10-6-7-11-17(15)29-21/h3-11,24H,12H2,1-2H3/b22-13+
InChIKeyPIXPUSGFMLMDED-LPYMAVHISA-N
XLogP3.63
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 3996952) is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1ccccc1.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is PIXPUSGFMLMDED-LPYMAVHISA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13(22-14-8-4-3-5-9-14)19-16(12-18(26)28-2)24-25(20(19)27)21-23-15-10-6-7-11-17(15)29-21/h3-11,24H,12H2,1-2H3/b22-13+.
What are the key properties of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 406.47 g/mol, XLogP of 3.63, 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-(C-methyl-N-phenylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 3996952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).