4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide

C20H22BrN3O3S — CID 172885906

IUPAC4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide
SMILESBr.COc1cc(C)c(/C(C)=N/Nc2nc(-c3ccc(O)cc3)cs2)cc1OC
InChIInChI=1S/C20H21N3O3S.BrH/c1-12-9-18(25-3)19(26-4)10-16(12)13(2)22-23-20-21-17(11-27-20)14-5-7-15(24)8-6-14;/h5-11,24H,1-4H3,(H,21,23);1H/b22-13+;
InChIKeyCSFOMKGYLSDRBK-PNAHYYPNSA-N
MW464.39 g/mol
LogP5.26
Rot. Bonds6

About 4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide

4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide (PubChem CID 172885906) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is 4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide.

Molecular Properties

Compound Name4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide
PubChem CID172885906
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Name4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide
SMILESBr.COc1cc(C)c(/C(C)=N/Nc2nc(-c3ccc(O)cc3)cs2)cc1OC
InChIInChI=1S/C20H21N3O3S.BrH/c1-12-9-18(25-3)19(26-4)10-16(12)13(2)22-23-20-21-17(11-27-20)14-5-7-15(24)8-6-14;/h5-11,24H,1-4H3,(H,21,23);1H/b22-13+;
InChIKeyCSFOMKGYLSDRBK-PNAHYYPNSA-N
XLogP5.26
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
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

4-(4-chlorophenyl)-N-[(Z)-1-(4,5-dimethoxy-2-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 6114841
4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol
CID 4232846
4-[2-[(2E)-2-[1-(3,4-dichlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
CID 171978845
4-(4-methylphenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 5333462
N-[(E)-1-(4-methylphenyl)ethylideneamino]-4-[4-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine
CID 139236117
4-(4-bromophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 90484602
4-[2-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide
CID 172885904
4-(4-bromophenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 90484377
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine
CID 5170786
2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol
CID 136503698
2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol
CID 136627447
4-[(Z)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135754061

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide?
The IUPAC name of 4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide (CID 172885906) is 4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide.
What is the SMILES notation for 4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide?
The canonical SMILES for 4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide is Br.COc1cc(C)c(/C(C)=N/Nc2nc(-c3ccc(O)cc3)cs2)cc1OC.
What is the InChIKey of 4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide?
The InChIKey is CSFOMKGYLSDRBK-PNAHYYPNSA-N. The full InChI is InChI=1S/C20H21N3O3S.BrH/c1-12-9-18(25-3)19(26-4)10-16(12)13(2)22-23-20-21-17(11-27-20)14-5-7-15(24)8-6-14;/h5-11,24H,1-4H3,(H,21,23);1H/b22-13+;.
What are the key properties of 4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide?
4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide has a molecular weight of 464.39 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide is sourced from PubChem (CID 172885906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).