1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine

C11H13ClN2S — CID 79872468

IUPAC1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine
SMILESCCNC(C)c1nc2cccc(Cl)c2s1
InChIInChI=1S/C11H13ClN2S/c1-3-13-7(2)11-14-9-6-4-5-8(12)10(9)15-11/h4-7,13H,3H2,1-2H3
InChIKeyCNMFJGSZTRXVSC-UHFFFAOYSA-N
MW240.76 g/mol
LogP3.62
Rot. Bonds3

About 1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine

1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine (PubChem CID 79872468) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine
PubChem CID79872468
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC Name1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine
SMILESCCNC(C)c1nc2cccc(Cl)c2s1
InChIInChI=1S/C11H13ClN2S/c1-3-13-7(2)11-14-9-6-4-5-8(12)10(9)15-11/h4-7,13H,3H2,1-2H3
InChIKeyCNMFJGSZTRXVSC-UHFFFAOYSA-N
XLogP3.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine?
The IUPAC name of 1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine (CID 79872468) is 1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine.
What is the SMILES notation for 1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine?
The canonical SMILES for 1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine is CCNC(C)c1nc2cccc(Cl)c2s1.
What is the InChIKey of 1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine?
The InChIKey is CNMFJGSZTRXVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c1-3-13-7(2)11-14-9-6-4-5-8(12)10(9)15-11/h4-7,13H,3H2,1-2H3.
What are the key properties of 1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine?
1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine has a molecular weight of 240.76 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine is sourced from PubChem (CID 79872468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).