3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide

C25H28N4OS2 — CID 168913406

IUPAC3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NSc2ccccc2)C2Sc3cc(OCC)ccc3N2C)c1
InChIInChI=1S/C25H28N4OS2/c1-3-30-19-12-13-22-23(16-19)31-25(29(22)2)21(28-32-20-10-5-4-6-11-20)15-17-8-7-9-18(14-17)24(26)27/h4-14,16,21,25,28H,3,15H2,1-2H3,(H3,26,27)
InChIKeyYWMUXPCEJFWFKG-UHFFFAOYSA-N
MW464.66 g/mol
LogP5.15
Rot. Bonds9

About 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide

3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide (PubChem CID 168913406) has the molecular formula C25H28N4OS2 and a molecular weight of 464.66 g/mol. Its IUPAC name is 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide
PubChem CID168913406
Molecular FormulaC25H28N4OS2
Molecular Weight464.66 g/mol
Exact Mass464.17
IUPAC Name3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NSc2ccccc2)C2Sc3cc(OCC)ccc3N2C)c1
InChIInChI=1S/C25H28N4OS2/c1-3-30-19-12-13-22-23(16-19)31-25(29(22)2)21(28-32-20-10-5-4-6-11-20)15-17-8-7-9-18(14-17)24(26)27/h4-14,16,21,25,28H,3,15H2,1-2H3,(H3,26,27)
InChIKeyYWMUXPCEJFWFKG-UHFFFAOYSA-N
XLogP5.15
TPSA74.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide 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

3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine
CID 56978102
1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide
CID 168913159
3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
CID 168913175
4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol
CID 168913194
1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
CID 168913210
1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide
CID 168913239
1-[3-[2-amino-2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol
CID 168913270
3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide
CID 168913315
1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
CID 168913325
2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine
CID 168913335
N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide
CID 168913351
N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol
CID 168913402

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide?
The IUPAC name of 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide (CID 168913406) is 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NSc2ccccc2)C2Sc3cc(OCC)ccc3N2C)c1.
What is the InChIKey of 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide?
The InChIKey is YWMUXPCEJFWFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS2/c1-3-30-19-12-13-22-23(16-19)31-25(29(22)2)21(28-32-20-10-5-4-6-11-20)15-17-8-7-9-18(14-17)24(26)27/h4-14,16,21,25,28H,3,15H2,1-2H3,(H3,26,27).
What are the key properties of 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide?
3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide has a molecular weight of 464.66 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide is sourced from PubChem (CID 168913406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).