1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine

C15H13ClN2S — CID 55078389

IUPAC1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
SMILESCC(N)(c1ccccc1)c1nc2cccc(Cl)c2s1
InChIInChI=1S/C15H13ClN2S/c1-15(17,10-6-3-2-4-7-10)14-18-12-9-5-8-11(16)13(12)19-14/h2-9H,17H2,1H3
InChIKeyBAYMQSSRUATTTE-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.17
Rot. Bonds2

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

1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine (PubChem CID 55078389) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
PubChem CID55078389
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
SMILESCC(N)(c1ccccc1)c1nc2cccc(Cl)c2s1
InChIInChI=1S/C15H13ClN2S/c1-15(17,10-6-3-2-4-7-10)14-18-12-9-5-8-11(16)13(12)19-14/h2-9H,17H2,1H3
InChIKeyBAYMQSSRUATTTE-UHFFFAOYSA-N
XLogP4.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 14988135
7-chloro-1,3-benzothiazole-2-thiolate
CID 86306807
1,1-diphenylethanamine
CID 12761172
1-amino-1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-ol
CID 43306322
1-(7-chloro-1,3-benzothiazol-2-yl)ethanol
CID 79872379
3-(7-chloro-1,3-benzothiazol-2-yl)-2-methoxypropan-1-amine
CID 103157437
2-(7-chloro-1,3-benzothiazol-2-yl)-6-methylaniline
CID 43306330
4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
CID 104503119
2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline
CID 43306303
7-chloro-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
CID 43306686
7-chloro-N-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43306599
2-chloro-5-(7-chloro-1,3-benzothiazol-2-yl)aniline
CID 43306332

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine?
The IUPAC name of 1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine (CID 55078389) is 1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine.
What is the SMILES notation for 1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine?
The canonical SMILES for 1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine is CC(N)(c1ccccc1)c1nc2cccc(Cl)c2s1.
What is the InChIKey of 1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine?
The InChIKey is BAYMQSSRUATTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-15(17,10-6-3-2-4-7-10)14-18-12-9-5-8-11(16)13(12)19-14/h2-9H,17H2,1H3.
What are the key properties of 1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine?
1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine has a molecular weight of 288.80 g/mol, XLogP of 4.17, 2 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)-1-phenylethanamine is sourced from PubChem (CID 55078389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).