methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate

C18H12N2O3S — CID 75740175

IUPACmethyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H12N2O3S/c1-23-18(22)12-8-6-11(7-9-12)16(21)13(10-19)17-20-14-4-2-3-5-15(14)24-17/h2-9,13H,1H3
InChIKeyXCRMSCLHSIXDLD-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.57
Rot. Bonds4

About methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate

methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate (PubChem CID 75740175) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
PubChem CID75740175
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Namemethyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H12N2O3S/c1-23-18(22)12-8-6-11(7-9-12)16(21)13(10-19)17-20-14-4-2-3-5-15(14)24-17/h2-9,13H,1H3
InChIKeyXCRMSCLHSIXDLD-UHFFFAOYSA-N
XLogP3.57
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate 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

2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile
CID 97017969
(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile
CID 7116316
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 47079389
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile
CID 51941997
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
CID 2335297
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate?
The IUPAC name of methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate (CID 75740175) is methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate?
The canonical SMILES for methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate is COC(=O)c1ccc(C(=O)C(C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate?
The InChIKey is XCRMSCLHSIXDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c1-23-18(22)12-8-6-11(7-9-12)16(21)13(10-19)17-20-14-4-2-3-5-15(14)24-17/h2-9,13H,1H3.
What are the key properties of methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate?
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate has a molecular weight of 336.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate is sourced from PubChem (CID 75740175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).