N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C20H20BrN3O2S — CID 168578617

IUPACN-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)cs2)ccc1OCCCBr
InChIInChI=1S/C20H20BrN3O2S/c1-25-19-12-15(8-9-18(19)26-11-5-10-21)13-22-24-20-23-17(14-27-20)16-6-3-2-4-7-16/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,23,24)
InChIKeyWQCFZFPIYDMXDL-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.43
Rot. Bonds9

About N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578617) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168578617
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC NameN-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)cs2)ccc1OCCCBr
InChIInChI=1S/C20H20BrN3O2S/c1-25-19-12-15(8-9-18(19)26-11-5-10-21)13-22-24-20-23-17(14-27-20)16-6-3-2-4-7-16/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,23,24)
InChIKeyWQCFZFPIYDMXDL-UHFFFAOYSA-N
XLogP5.43
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576710
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578178
4-(4-fluorophenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 3425787
4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 1184402
2-[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 168579493
N-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579122
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 6308548
N-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579506
[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 42421360
N-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579129
N-(2-chlorophenyl)-2-[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168579384
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579187

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578617) is N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is COc1cc(C=NNc2nc(-c3ccccc3)cs2)ccc1OCCCBr.
What is the InChIKey of N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is WQCFZFPIYDMXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-25-19-12-15(8-9-18(19)26-11-5-10-21)13-22-24-20-23-17(14-27-20)16-6-3-2-4-7-16/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,23,24).
What are the key properties of N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 446.37 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).