3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one

C16H15ClN2OS — CID 91102186

IUPAC3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one
SMILESCC(N)c1cccc(Cn2c(=O)sc3ccc(Cl)cc32)c1
InChIInChI=1S/C16H15ClN2OS/c1-10(18)12-4-2-3-11(7-12)9-19-14-8-13(17)5-6-15(14)21-16(19)20/h2-8,10H,9,18H2,1H3
InChIKeyTTXWAQZJHHLXLT-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.78
Rot. Bonds3

About 3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one

3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one (PubChem CID 91102186) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one
PubChem CID91102186
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one
SMILESCC(N)c1cccc(Cn2c(=O)sc3ccc(Cl)cc32)c1
InChIInChI=1S/C16H15ClN2OS/c1-10(18)12-4-2-3-11(7-12)9-19-14-8-13(17)5-6-15(14)21-16(19)20/h2-8,10H,9,18H2,1H3
InChIKeyTTXWAQZJHHLXLT-UHFFFAOYSA-N
XLogP3.78
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate
CID 51056962
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 90999176
3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133189987
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
(1R)-1-(3-ethylphenyl)ethanamine
CID 55277637
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100751485
1-(3-benzylphenyl)ethanamine
CID 69109207
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
N'-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazin-1-yl]ethanimidamide
CID 54550518

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one (CID 91102186) is 3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one is CC(N)c1cccc(Cn2c(=O)sc3ccc(Cl)cc32)c1.
What is the InChIKey of 3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one?
The InChIKey is TTXWAQZJHHLXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10(18)12-4-2-3-11(7-12)9-19-14-8-13(17)5-6-15(14)21-16(19)20/h2-8,10H,9,18H2,1H3.
What are the key properties of 3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one?
3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one has a molecular weight of 318.83 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one is sourced from PubChem (CID 91102186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).