N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C13H15ClN2OS2 — CID 114864733

IUPACN-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1Sc1nccs1
InChIInChI=1S/C13H15ClN2OS2/c1-17-6-4-15-9-10-8-11(14)2-3-12(10)19-13-16-5-7-18-13/h2-3,5,7-8,15H,4,6,9H2,1H3
InChIKeyFETODNNMFIKWTM-UHFFFAOYSA-N
MW314.86 g/mol
LogP3.68
Rot. Bonds7

About N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 114864733) has the molecular formula C13H15ClN2OS2 and a molecular weight of 314.86 g/mol. Its IUPAC name is N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID114864733
Molecular FormulaC13H15ClN2OS2
Molecular Weight314.86 g/mol
Exact Mass314.03
IUPAC NameN-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1Sc1nccs1
InChIInChI=1S/C13H15ClN2OS2/c1-17-6-4-15-9-10-8-11(14)2-3-12(10)19-13-16-5-7-18-13/h2-3,5,7-8,15H,4,6,9H2,1H3
InChIKeyFETODNNMFIKWTM-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'}

Analyze N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81159551
N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114864663
N-[[5-chloro-2-(2-methylfuran-3-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 107783189
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864381
2-methoxy-N-[[6-(1,3-thiazol-2-ylsulfanyl)-3-pyridinyl]methyl]ethanamine
CID 80651411
N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114865012
N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863790
3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
CID 114864971
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814516

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 114864733) is N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Cl)ccc1Sc1nccs1.
What is the InChIKey of N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is FETODNNMFIKWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS2/c1-17-6-4-15-9-10-8-11(14)2-3-12(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-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[5-chloro-2-(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-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114864733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).