N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C13H15ClN2OS2 — CID 81159551

IUPACN-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2nccs2)c(Cl)c1
InChIInChI=1S/C13H15ClN2OS2/c1-17-6-4-15-9-10-2-3-12(11(14)8-10)19-13-16-5-7-18-13/h2-3,5,7-8,15H,4,6,9H2,1H3
InChIKeyZIAGQRNENPOHOU-UHFFFAOYSA-N
MW314.86 g/mol
LogP3.68
Rot. Bonds7

About N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 81159551) has the molecular formula C13H15ClN2OS2 and a molecular weight of 314.86 g/mol. Its IUPAC name is N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID81159551
Molecular FormulaC13H15ClN2OS2
Molecular Weight314.86 g/mol
Exact Mass314.03
IUPAC NameN-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2nccs2)c(Cl)c1
InChIInChI=1S/C13H15ClN2OS2/c1-17-6-4-15-9-10-2-3-12(11(14)8-10)19-13-16-5-7-18-13/h2-3,5,7-8,15H,4,6,9H2,1H3
InChIKeyZIAGQRNENPOHOU-UHFFFAOYSA-N
XLogP3.68
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114864733
N-[[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 81159226
2-methoxy-N-[[6-(1,3-thiazol-2-ylsulfanyl)-3-pyridinyl]methyl]ethanamine
CID 80651411
N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160485
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160781
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160691
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 63813747
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160113
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine
CID 65365160
2-methyl-N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 63813301

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 81159551) is N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Sc2nccs2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is ZIAGQRNENPOHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS2/c1-17-6-4-15-9-10-2-3-12(11(14)8-10)19-13-16-5-7-18-13/h2-3,5,7-8,15H,4,6,9H2,1H3.
What are the key properties of N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 314.86 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81159551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).