methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate

C15H18N2O3S — CID 43939806

IUPACmethyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CC(C)C)sc2ccccc21
InChIInChI=1S/C15H18N2O3S/c1-10(2)8-13(18)16-15-17(9-14(19)20-3)11-6-4-5-7-12(11)21-15/h4-7,10H,8-9H2,1-3H3/b16-15-
InChIKeyAUORIDFLDWCTQN-NXVVXOECSA-N
MW306.39 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939806) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID43939806
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namemethyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CC(C)C)sc2ccccc21
InChIInChI=1S/C15H18N2O3S/c1-10(2)8-13(18)16-15-17(9-14(19)20-3)11-6-4-5-7-12(11)21-15/h4-7,10H,8-9H2,1-3H3/b16-15-
InChIKeyAUORIDFLDWCTQN-NXVVXOECSA-N
XLogP2.35
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940936
methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
CID 23413352
methyl 2-[2-[2-(4-propan-2-ylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939798
methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42523483
methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939824
methyl 2-[2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939797
methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838211
methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939799
methyl 2-[2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939830
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848341
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 43939806) is methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CC(C)C)sc2ccccc21.
What is the InChIKey of methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AUORIDFLDWCTQN-NXVVXOECSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10(2)8-13(18)16-15-17(9-14(19)20-3)11-6-4-5-7-12(11)21-15/h4-7,10H,8-9H2,1-3H3/b16-15-.
What are the key properties of methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 306.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).