4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline

C16H15ClN2S — CID 104503119

IUPAC4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
SMILESCC(Cc1nc2cccc(Cl)c2s1)c1ccc(N)cc1
InChIInChI=1S/C16H15ClN2S/c1-10(11-5-7-12(18)8-6-11)9-15-19-14-4-2-3-13(17)16(14)20-15/h2-8,10H,9,18H2,1H3
InChIKeyQSAZYAMRBYRRHB-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.88
Rot. Bonds3

About 4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline

4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline (PubChem CID 104503119) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
PubChem CID104503119
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
SMILESCC(Cc1nc2cccc(Cl)c2s1)c1ccc(N)cc1
InChIInChI=1S/C16H15ClN2S/c1-10(11-5-7-12(18)8-6-11)9-15-19-14-4-2-3-13(17)16(14)20-15/h2-8,10H,9,18H2,1H3
InChIKeyQSAZYAMRBYRRHB-UHFFFAOYSA-N
XLogP4.88
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloro-1,3-benzothiazol-2-yl)-2-methoxypropan-1-amine
CID 103157437
4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline
CID 104503124
1-(7-chloro-1,3-benzothiazol-2-yl)ethanol
CID 79872379
1-amino-1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-ol
CID 43306322
1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine
CID 79872468
7-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 14988135
2-(7-chloro-1,3-benzothiazol-2-yl)pentan-1-amine
CID 65220936
2-(7-chloro-1,3-benzothiazol-2-yl)-5-fluoroaniline
CID 43306303
1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
CID 55078389
7-chloro-1,3-benzothiazole-2-thiolate
CID 86306807
4-[1-[3-[2-(4-aminophenyl)propyl]phenyl]propan-2-yl]aniline;4-[1-[4-[2-(4-aminophenyl)propyl]phenyl]propan-2-yl]aniline
CID 67706104
4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline
CID 104503233

Frequently Asked Questions

What is the IUPAC name of 4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
The IUPAC name of 4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline (CID 104503119) is 4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline.
What is the SMILES notation for 4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
The canonical SMILES for 4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline is CC(Cc1nc2cccc(Cl)c2s1)c1ccc(N)cc1.
What is the InChIKey of 4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
The InChIKey is QSAZYAMRBYRRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-10(11-5-7-12(18)8-6-11)9-15-19-14-4-2-3-13(17)16(14)20-15/h2-8,10H,9,18H2,1H3.
What are the key properties of 4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline?
4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline has a molecular weight of 302.83 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline is sourced from PubChem (CID 104503119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).