ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate

C17H21NO2S — CID 79480839

IUPACethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3ccccc3s2)CCCCCC1
InChIInChI=1S/C17H21NO2S/c1-2-20-16(19)17(11-7-3-4-8-12-17)15-18-13-9-5-6-10-14(13)21-15/h5-6,9-10H,2-4,7-8,11-12H2,1H3
InChIKeyYNBUHCVNLMPGBY-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.45
Rot. Bonds3

About ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate

ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate (PubChem CID 79480839) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
PubChem CID79480839
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3ccccc3s2)CCCCCC1
InChIInChI=1S/C17H21NO2S/c1-2-20-16(19)17(11-7-3-4-8-12-17)15-18-13-9-5-6-10-14(13)21-15/h5-6,9-10H,2-4,7-8,11-12H2,1H3
InChIKeyYNBUHCVNLMPGBY-UHFFFAOYSA-N
XLogP4.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate (CID 79480839) is ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate is CCOC(=O)C1(c2nc3ccccc3s2)CCCCCC1.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate?
The InChIKey is YNBUHCVNLMPGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-20-16(19)17(11-7-3-4-8-12-17)15-18-13-9-5-6-10-14(13)21-15/h5-6,9-10H,2-4,7-8,11-12H2,1H3.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate?
ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate is sourced from PubChem (CID 79480839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).