ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate

C18H22N2O3S — CID 20871843

IUPACethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate
SMILESCCOC(=O)CN(C(=O)C1CCCCC1)c1ccc2ncsc2c1
InChIInChI=1S/C18H22N2O3S/c1-2-23-17(21)11-20(18(22)13-6-4-3-5-7-13)14-8-9-15-16(10-14)24-12-19-15/h8-10,12-13H,2-7,11H2,1H3
InChIKeyRPMUHYXVBLRBPF-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate

ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate (PubChem CID 20871843) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate
PubChem CID20871843
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate
SMILESCCOC(=O)CN(C(=O)C1CCCCC1)c1ccc2ncsc2c1
InChIInChI=1S/C18H22N2O3S/c1-2-23-17(21)11-20(18(22)13-6-4-3-5-7-13)14-8-9-15-16(10-14)24-12-19-15/h8-10,12-13H,2-7,11H2,1H3
InChIKeyRPMUHYXVBLRBPF-UHFFFAOYSA-N
XLogP3.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate?
The IUPAC name of ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate (CID 20871843) is ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate is CCOC(=O)CN(C(=O)C1CCCCC1)c1ccc2ncsc2c1.
What is the InChIKey of ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate?
The InChIKey is RPMUHYXVBLRBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-23-17(21)11-20(18(22)13-6-4-3-5-7-13)14-8-9-15-16(10-14)24-12-19-15/h8-10,12-13H,2-7,11H2,1H3.
What are the key properties of ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate?
ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate has a molecular weight of 346.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,3-benzothiazol-6-yl(cyclohexanecarbonyl)amino]acetate is sourced from PubChem (CID 20871843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).