3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol

C17H13BrClN3O2S — CID 168579022

IUPAC3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)c(Cl)c1O
InChIInChI=1S/C17H13BrClN3O2S/c1-24-13-7-11(14(18)15(19)16(13)23)8-20-22-17-21-12(9-25-17)10-5-3-2-4-6-10/h2-9,23H,1H3,(H,21,22)
InChIKeyCDAIMCRFXWLDBN-UHFFFAOYSA-N
MW438.73 g/mol
LogP5.39
Rot. Bonds5

About 3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol

3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 168579022) has the molecular formula C17H13BrClN3O2S and a molecular weight of 438.73 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
PubChem CID168579022
Molecular FormulaC17H13BrClN3O2S
Molecular Weight438.73 g/mol
Exact Mass436.96
IUPAC Name3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)c(Cl)c1O
InChIInChI=1S/C17H13BrClN3O2S/c1-24-13-7-11(14(18)15(19)16(13)23)8-20-22-17-21-12(9-25-17)10-5-3-2-4-6-10/h2-9,23H,1H3,(H,21,22)
InChIKeyCDAIMCRFXWLDBN-UHFFFAOYSA-N
XLogP5.39
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-bromo-2-methoxy-5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 78699323
4-bromo-2,3-dimethoxy-6-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577493
3-methoxy-5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 135571881
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578410
2-iodo-6-methoxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168578076
N-[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577930
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579044
N-[(Z)-(3,5-dichloro-2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110531999
2-bromo-6-methoxy-3-[(Z)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110530598
methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578325
4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 136781775
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578178

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol (CID 168579022) is 3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol is COc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)c(Cl)c1O.
What is the InChIKey of 3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is CDAIMCRFXWLDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O2S/c1-24-13-7-11(14(18)15(19)16(13)23)8-20-22-17-21-12(9-25-17)10-5-3-2-4-6-10/h2-9,23H,1H3,(H,21,22).
What are the key properties of 3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol?
3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 438.73 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 168579022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).