methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate

C13H13NO2S — CID 79733976

IUPACmethyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc3ccc(C)cc3s2)CC1
InChIInChI=1S/C13H13NO2S/c1-8-3-4-9-10(7-8)17-11(14-9)13(5-6-13)12(15)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyNIKHLMQALVVVQU-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.81
Rot. Bonds2

About methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate

methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate (PubChem CID 79733976) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate
PubChem CID79733976
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Namemethyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc3ccc(C)cc3s2)CC1
InChIInChI=1S/C13H13NO2S/c1-8-3-4-9-10(7-8)17-11(14-9)13(5-6-13)12(15)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyNIKHLMQALVVVQU-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate 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 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
CID 79472492
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
[1-(6-methyl-1,3-benzothiazol-2-yl)cyclopentyl]methanamine
CID 115433690
4-(6-methyl-1,3-benzothiazol-2-yl)oxan-4-amine
CID 115292485
methyl 1-(4-ethyl-5-methyl-1,3-thiazol-2-yl)cyclopropane-1-carboxylate
CID 116865741
ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
CID 79480839
methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 154684150
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 32618876
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
1-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 115447324
ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
CID 79472385

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate (CID 79733976) is methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2nc3ccc(C)cc3s2)CC1.
What is the InChIKey of methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate?
The InChIKey is NIKHLMQALVVVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-3-4-9-10(7-8)17-11(14-9)13(5-6-13)12(15)16-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate?
methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79733976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).