1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine

C16H15ClN2S — CID 114917838

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine
SMILESNC(CCc1ccccc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H15ClN2S/c17-12-7-9-14-15(10-12)20-16(19-14)13(18)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,13H,6,8,18H2
InChIKeyNHXYZLXNHNXLAO-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.58
Rot. Bonds4

About 1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine

1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine (PubChem CID 114917838) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine
PubChem CID114917838
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine
SMILESNC(CCc1ccccc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H15ClN2S/c17-12-7-9-14-15(10-12)20-16(19-14)13(18)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,13H,6,8,18H2
InChIKeyNHXYZLXNHNXLAO-UHFFFAOYSA-N
XLogP4.58
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine (CID 114917838) is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine is NC(CCc1ccccc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine?
The InChIKey is NHXYZLXNHNXLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c17-12-7-9-14-15(10-12)20-16(19-14)13(18)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,13H,6,8,18H2.
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine?
1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine has a molecular weight of 302.83 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine is sourced from PubChem (CID 114917838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).