methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C19H20N4O5S — CID 43940916

IUPACmethyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cn2nc(C)cc2C)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C19H20N4O5S/c1-11-7-12(2)23(21-11)9-16(24)20-19-22(10-17(25)27-3)14-6-5-13(18(26)28-4)8-15(14)29-19/h5-8H,9-10H2,1-4H3/b20-19-
InChIKeyQMYFYWMHSLXIFG-VXPUYCOJSA-N
MW416.46 g/mol
LogP1.60
Rot. Bonds5

About methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 43940916) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID43940916
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Namemethyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cn2nc(C)cc2C)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C19H20N4O5S/c1-11-7-12(2)23(21-11)9-16(24)20-19-22(10-17(25)27-3)14-6-5-13(18(26)28-4)8-15(14)29-19/h5-8H,9-10H2,1-4H3/b20-19-
InChIKeyQMYFYWMHSLXIFG-VXPUYCOJSA-N
XLogP1.60
TPSA104.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16913016
methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41340699
methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243
methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16848339
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazole-6-carboxylate
CID 4189971
methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939751
methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939767
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43953040
ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 43939700
methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343048

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 43940916) is methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)Cn1/c(=N/C(=O)Cn2nc(C)cc2C)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is QMYFYWMHSLXIFG-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-11-7-12(2)23(21-11)9-16(24)20-19-22(10-17(25)27-3)14-6-5-13(18(26)28-4)8-15(14)29-19/h5-8H,9-10H2,1-4H3/b20-19-.
What are the key properties of methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43940916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).