N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C17H20BrN3O3S — CID 168618688

IUPACN-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(Br)ccc2OCCC2OCCCO2)n1
InChIInChI=1S/C17H20BrN3O3S/c1-12-11-25-17(20-12)21-19-10-13-9-14(18)3-4-15(13)22-8-5-16-23-6-2-7-24-16/h3-4,9-11,16H,2,5-8H2,1H3,(H,20,21)
InChIKeyOLLFZXMWVBLNIA-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.19
Rot. Bonds7

About N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168618688) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168618688
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC NameN-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(Br)ccc2OCCC2OCCCO2)n1
InChIInChI=1S/C17H20BrN3O3S/c1-12-11-25-17(20-12)21-19-10-13-9-14(18)3-4-15(13)22-8-5-16-23-6-2-7-24-16/h3-4,9-11,16H,2,5-8H2,1H3,(H,20,21)
InChIKeyOLLFZXMWVBLNIA-UHFFFAOYSA-N
XLogP4.19
TPSA64.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
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

N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578502
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618475
4-methyl-N-[(5-methyl-2-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168617285
ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624494
O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
CID 168619521
ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate
CID 168627432
ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624200
4-methyl-N-[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619138
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618103
4-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170458
N-[(2-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618803
2,4-dibromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2791064

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168618688) is N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2cc(Br)ccc2OCCC2OCCCO2)n1.
What is the InChIKey of N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is OLLFZXMWVBLNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-12-11-25-17(20-12)21-19-10-13-9-14(18)3-4-15(13)22-8-5-16-23-6-2-7-24-16/h3-4,9-11,16H,2,5-8H2,1H3,(H,20,21).
What are the key properties of N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 426.34 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168618688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).