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

C25H22BrN3O2S — CID 168578424

IUPACN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H22BrN3O2S/c1-2-30-23-13-20(21(26)14-24(23)31-16-18-9-5-3-6-10-18)15-27-29-25-28-22(17-32-25)19-11-7-4-8-12-19/h3-15,17H,2,16H2,1H3,(H,28,29)
InChIKeyLHSYRABLYHSLQZ-UHFFFAOYSA-N
MW508.44 g/mol
LogP7.00
Rot. Bonds9

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

N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578424) has the molecular formula C25H22BrN3O2S and a molecular weight of 508.44 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168578424
Molecular FormulaC25H22BrN3O2S
Molecular Weight508.44 g/mol
Exact Mass507.06
IUPAC NameN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H22BrN3O2S/c1-2-30-23-13-20(21(26)14-24(23)31-16-18-9-5-3-6-10-18)15-27-29-25-28-22(17-32-25)19-11-7-4-8-12-19/h3-15,17H,2,16H2,1H3,(H,28,29)
InChIKeyLHSYRABLYHSLQZ-UHFFFAOYSA-N
XLogP7.00
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 57.00
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'}

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Related Compounds

5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577337
methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578302
N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 94841954
N-[(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578373
methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578325
4-bromo-2-methoxy-5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 78699323
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579044
N-[(4-ethoxy-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577238
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277708
N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578906
2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845141
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate
CID 168627621

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578424) is N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is CCOc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is LHSYRABLYHSLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O2S/c1-2-30-23-13-20(21(26)14-24(23)31-16-18-9-5-3-6-10-18)15-27-29-25-28-22(17-32-25)19-11-7-4-8-12-19/h3-15,17H,2,16H2,1H3,(H,28,29).
What are the key properties of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 508.44 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).