N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C20H20BrN3O2S — CID 168579044

IUPACN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)cc1OC(C)C
InChIInChI=1S/C20H20BrN3O2S/c1-13(2)26-19-10-16(21)15(9-18(19)25-3)11-22-24-20-23-17(12-27-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,24)
InChIKeyGDOATUCLIATJBT-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.81
Rot. Bonds7

About N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168579044) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168579044
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)cc1OC(C)C
InChIInChI=1S/C20H20BrN3O2S/c1-13(2)26-19-10-16(21)15(9-18(19)25-3)11-22-24-20-23-17(12-27-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,24)
InChIKeyGDOATUCLIATJBT-UHFFFAOYSA-N
XLogP5.81
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.81
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

4-bromo-2-methoxy-5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 78699323
methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578325
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578410
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578424
methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578302
3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168579022
5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577337
N-[(6-bromo-2,3-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576749
N-[(Z)-(2-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110531376
4-bromo-2,3-dimethoxy-6-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577493
N-[[2-(3,4-dimethoxyphenyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576815
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616851

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168579044) is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is COc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)cc1OC(C)C.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is GDOATUCLIATJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-13(2)26-19-10-16(21)15(9-18(19)25-3)11-22-24-20-23-17(12-27-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,24).
What are the key properties of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 446.37 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168579044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).