2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C18H15Cl3N4O2S — CID 168626322

IUPAC2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1ccc(C=NNc2nc(N)cs2)cc1COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N4O2S/c1-26-15-3-2-10(7-23-25-18-24-16(22)9-28-18)4-11(15)8-27-17-13(20)5-12(19)6-14(17)21/h2-7,9H,8,22H2,1H3,(H,24,25)
InChIKeyGBNQEOOCDALDAX-UHFFFAOYSA-N
MW457.77 g/mol
LogP5.72
Rot. Bonds7

About 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626322) has the molecular formula C18H15Cl3N4O2S and a molecular weight of 457.77 g/mol. Its IUPAC name is 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626322
Molecular FormulaC18H15Cl3N4O2S
Molecular Weight457.77 g/mol
Exact Mass456.00
IUPAC Name2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1ccc(C=NNc2nc(N)cs2)cc1COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N4O2S/c1-26-15-3-2-10(7-23-25-18-24-16(22)9-28-18)4-11(15)8-27-17-13(20)5-12(19)6-14(17)21/h2-7,9H,8,22H2,1H3,(H,24,25)
InChIKeyGBNQEOOCDALDAX-UHFFFAOYSA-N
XLogP5.72
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.77
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine 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

2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626534
2-N-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626338
2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626329
2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626909
2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627506
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627026
2-N-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626633
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617609
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chlorophenoxy]acetamide
CID 168627035
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618550
2-N-[(4-iodo-3-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628362
2-N-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627439

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626322) is 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is COc1ccc(C=NNc2nc(N)cs2)cc1COc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is GBNQEOOCDALDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N4O2S/c1-26-15-3-2-10(7-23-25-18-24-16(22)9-28-18)4-11(15)8-27-17-13(20)5-12(19)6-14(17)21/h2-7,9H,8,22H2,1H3,(H,24,25).
What are the key properties of 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 457.77 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).