N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C21H22ClN3O2S — CID 168617609

IUPACN-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(C=NNc2nc(C)cs2)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C21H22ClN3O2S/c1-13-7-18(8-14(2)20(13)22)27-11-17-9-16(5-6-19(17)26-4)10-23-25-21-24-15(3)12-28-21/h5-10,12H,11H2,1-4H3,(H,24,25)
InChIKeyNVSKIHFAPXFENO-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.76
Rot. Bonds7

About N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168617609) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168617609
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(C=NNc2nc(C)cs2)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C21H22ClN3O2S/c1-13-7-18(8-14(2)20(13)22)27-11-17-9-16(5-6-19(17)26-4)10-23-25-21-24-15(3)12-28-21/h5-10,12H,11H2,1-4H3,(H,24,25)
InChIKeyNVSKIHFAPXFENO-UHFFFAOYSA-N
XLogP5.76
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine with MolForge

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Related Compounds

N-[[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617598
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618550
2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626534
N-[[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618147
2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide
CID 6272239
2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626322
N-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579506
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 40548174
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617952
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 4040779
ethyl 2-[2-[2-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623394
[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168616854

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168617609) is N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is COc1ccc(C=NNc2nc(C)cs2)cc1COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is NVSKIHFAPXFENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13-7-18(8-14(2)20(13)22)27-11-17-9-16(5-6-19(17)26-4)10-23-25-21-24-15(3)12-28-21/h5-10,12H,11H2,1-4H3,(H,24,25).
What are the key properties of N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 415.95 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168617609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).