3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one

C13H15ClN2OS — CID 82027926

IUPAC3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one
SMILESNCCCCn1c(-c2ccc(Cl)cc2)csc1=O
InChIInChI=1S/C13H15ClN2OS/c14-11-5-3-10(4-6-11)12-9-18-13(17)16(12)8-2-1-7-15/h3-6,9H,1-2,7-8,15H2
InChIKeyNPNMVUWQWYEPNP-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.97
Rot. Bonds5

About 3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one

3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one (PubChem CID 82027926) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one
PubChem CID82027926
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one
SMILESNCCCCn1c(-c2ccc(Cl)cc2)csc1=O
InChIInChI=1S/C13H15ClN2OS/c14-11-5-3-10(4-6-11)12-9-18-13(17)16(12)8-2-1-7-15/h3-6,9H,1-2,7-8,15H2
InChIKeyNPNMVUWQWYEPNP-UHFFFAOYSA-N
XLogP2.97
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one
CID 82027928
3-(3-aminopropyl)-4-(4-methylphenyl)-1,3-thiazol-2-one
CID 82027849
3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one
CID 82027932
4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286997
4-(4-aminophenyl)-3-[(3-chlorophenyl)methyl]-1,3-thiazol-2-one
CID 92936592
4-(3-aminophenyl)-3-butyl-1,3-thiazol-2-one
CID 82028048
2-[4-(4-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768197
3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55568503
4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286966
2-[4-(4-chloro-3-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 92936551
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride
CID 3066238
4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 82779511

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one (CID 82027926) is 3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one is NCCCCn1c(-c2ccc(Cl)cc2)csc1=O.
What is the InChIKey of 3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one?
The InChIKey is NPNMVUWQWYEPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c14-11-5-3-10(4-6-11)12-9-18-13(17)16(12)8-2-1-7-15/h3-6,9H,1-2,7-8,15H2.
What are the key properties of 3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one?
3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one has a molecular weight of 282.80 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one is sourced from PubChem (CID 82027926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).