methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate

C18H22N2O3S — CID 43939666

IUPACmethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CC2CCCC2)sc2cc(C)ccc21
InChIInChI=1S/C18H22N2O3S/c1-12-7-8-14-15(9-12)24-18(20(14)11-17(22)23-2)19-16(21)10-13-5-3-4-6-13/h7-9,13H,3-6,10-11H2,1-2H3/b19-18-
InChIKeyFMBXGRJTDXZMIP-HNENSFHCSA-N
MW346.45 g/mol
LogP3.19
Rot. Bonds4

About methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939666) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43939666
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CC2CCCC2)sc2cc(C)ccc21
InChIInChI=1S/C18H22N2O3S/c1-12-7-8-14-15(9-12)24-18(20(14)11-17(22)23-2)19-16(21)10-13-5-3-4-6-13/h7-9,13H,3-6,10-11H2,1-2H3/b19-18-
InChIKeyFMBXGRJTDXZMIP-HNENSFHCSA-N
XLogP3.19
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43940290
2-cyclopentyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43942546
methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343048
ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940528
ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940769
methyl 2-[6-bromo-2-(cyclobutanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940982
methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16913016
methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41342709
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4564753
2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 43937982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 43939666) is methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CC2CCCC2)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is FMBXGRJTDXZMIP-HNENSFHCSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-7-8-14-15(9-12)24-18(20(14)11-17(22)23-2)19-16(21)10-13-5-3-4-6-13/h7-9,13H,3-6,10-11H2,1-2H3/b19-18-.
What are the key properties of methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 346.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).