2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C18H17ClN4O2S — CID 168626534

IUPAC2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1ccc(C=NNc2nc(N)cs2)cc1COc1cccc(Cl)c1
InChIInChI=1S/C18H17ClN4O2S/c1-24-16-6-5-12(9-21-23-18-22-17(20)11-26-18)7-13(16)10-25-15-4-2-3-14(19)8-15/h2-9,11H,10,20H2,1H3,(H,22,23)
InChIKeyVEDYDHDSJJFESV-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.41
Rot. Bonds7

About 2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626534) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626534
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1ccc(C=NNc2nc(N)cs2)cc1COc1cccc(Cl)c1
InChIInChI=1S/C18H17ClN4O2S/c1-24-16-6-5-12(9-21-23-18-22-17(20)11-26-18)7-13(16)10-25-15-4-2-3-14(19)8-15/h2-9,11H,10,20H2,1H3,(H,22,23)
InChIKeyVEDYDHDSJJFESV-UHFFFAOYSA-N
XLogP4.41
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.41
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'}

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Related Compounds

2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626322
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-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626867
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617609
2-N-[[3-(methoxymethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625808
2-N-[[3-[(2-bromophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627303
2-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627147
N-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579506
ethyl 2-[2-[2-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623394
2-N-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626633
N-[[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617598

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626534) is 2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine is COc1ccc(C=NNc2nc(N)cs2)cc1COc1cccc(Cl)c1.
What is the InChIKey of 2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is VEDYDHDSJJFESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-24-16-6-5-12(9-21-23-18-22-17(20)11-26-18)7-13(16)10-25-15-4-2-3-14(19)8-15/h2-9,11H,10,20H2,1H3,(H,22,23).
What are the key properties of 2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 388.88 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).