2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C16H20N4O2S — CID 168627055

IUPAC2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESC=C(C)COc1ccc(C=NNc2nc(N)cs2)cc1OCC
InChIInChI=1S/C16H20N4O2S/c1-4-21-14-7-12(5-6-13(14)22-9-11(2)3)8-18-20-16-19-15(17)10-23-16/h5-8,10H,2,4,9,17H2,1,3H3,(H,19,20)
InChIKeyCTJAEXSVCSXVGB-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.52
Rot. Bonds8

About 2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627055) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627055
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESC=C(C)COc1ccc(C=NNc2nc(N)cs2)cc1OCC
InChIInChI=1S/C16H20N4O2S/c1-4-21-14-7-12(5-6-13(14)22-9-11(2)3)8-18-20-16-19-15(17)10-23-16/h5-8,10H,2,4,9,17H2,1,3H3,(H,19,20)
InChIKeyCTJAEXSVCSXVGB-UHFFFAOYSA-N
XLogP3.52
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 168626970
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate
CID 168625600
2-N-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627439
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 168626539
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chlorophenoxy]acetamide
CID 168627035
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxy-6-prop-2-enylphenol
CID 168626655
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579187
2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626909
2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626008
N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 27438623
2-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627564
2-N-[(4-iodo-3-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628362

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627055) is 2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is C=C(C)COc1ccc(C=NNc2nc(N)cs2)cc1OCC.
What is the InChIKey of 2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is CTJAEXSVCSXVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-4-21-14-7-12(5-6-13(14)22-9-11(2)3)8-18-20-16-19-15(17)10-23-16/h5-8,10H,2,4,9,17H2,1,3H3,(H,19,20).
What are the key properties of 2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 332.43 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).