methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

C15H17NO2S — CID 102537570

IUPACmethyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H17NO2S/c1-18-15(17)11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)19-14/h2-5,10-11H,6-9H2,1H3
InChIKeyCVYZDUHRDURFJU-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.74
Rot. Bonds2

About methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 102537570) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID102537570
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Namemethyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H17NO2S/c1-18-15(17)11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)19-14/h2-5,10-11H,6-9H2,1H3
InChIKeyCVYZDUHRDURFJU-UHFFFAOYSA-N
XLogP3.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate
CID 169112911
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
CID 162397423
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8676877
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 1429727
CID 174477252
CID 174477252
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methoxypiperidin-4-yl)methanone
CID 119830434

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 102537570) is methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is CVYZDUHRDURFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-18-15(17)11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)19-14/h2-5,10-11H,6-9H2,1H3.
What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 102537570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).