4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline

C16H15ClN2S — CID 80555793

IUPAC4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H15ClN2S/c1-16(2,10-3-6-12(18)7-4-10)15-19-13-8-5-11(17)9-14(13)20-15/h3-9H,18H2,1-2H3
InChIKeyDXIKYEHVWBLCNH-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.86
Rot. Bonds2

About 4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline

4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline (PubChem CID 80555793) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
PubChem CID80555793
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H15ClN2S/c1-16(2,10-3-6-12(18)7-4-10)15-19-13-8-5-11(17)9-14(13)20-15/h3-9H,18H2,1-2H3
InChIKeyDXIKYEHVWBLCNH-UHFFFAOYSA-N
XLogP4.86
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
The IUPAC name of 4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline (CID 80555793) is 4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline.
What is the SMILES notation for 4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
The canonical SMILES for 4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline is CC(C)(c1ccc(N)cc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
The InChIKey is DXIKYEHVWBLCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-16(2,10-3-6-12(18)7-4-10)15-19-13-8-5-11(17)9-14(13)20-15/h3-9H,18H2,1-2H3.
What are the key properties of 4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline has a molecular weight of 302.83 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline is sourced from PubChem (CID 80555793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).