2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

C16H10Br2N4O3S — CID 135683177

IUPAC2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Br)cc(Br)c3O)n2)cc1
InChIInChI=1S/C16H10Br2N4O3S/c17-11-5-10(15(23)13(18)6-11)7-19-21-16-20-14(8-26-16)9-1-3-12(4-2-9)22(24)25/h1-8,23H,(H,20,21)/b19-7+
InChIKeySTQRBLRCVJUJOG-FBCYGCLPSA-N
MW498.16 g/mol
LogP5.39
Rot. Bonds5

About 2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135683177) has the molecular formula C16H10Br2N4O3S and a molecular weight of 498.16 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135683177
Molecular FormulaC16H10Br2N4O3S
Molecular Weight498.16 g/mol
Exact Mass495.88
IUPAC Name2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Br)cc(Br)c3O)n2)cc1
InChIInChI=1S/C16H10Br2N4O3S/c17-11-5-10(15(23)13(18)6-11)7-19-21-16-20-14(8-26-16)9-1-3-12(4-2-9)22(24)25/h1-8,23H,(H,20,21)/b19-7+
InChIKeySTQRBLRCVJUJOG-FBCYGCLPSA-N
XLogP5.39
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.16
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 5710833
CID 5710833
CID 135439732
CID 135439732
CID 135875557
CID 135875557
CID 135413785
CID 135413785
CID 9635140
CID 9635140
CID 135458880
CID 135458880
CID 135651424
CID 135651424
CID 135703820
CID 135703820
CID 135710727
CID 135710727
CID 2789387
CID 2789387
CID 3819293
CID 3819293
CID 135468245
CID 135468245

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 135683177) is 2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Br)cc(Br)c3O)n2)cc1.
What is the InChIKey of 2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is STQRBLRCVJUJOG-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H10Br2N4O3S/c17-11-5-10(15(23)13(18)6-11)7-19-21-16-20-14(8-26-16)9-1-3-12(4-2-9)22(24)25/h1-8,23H,(H,20,21)/b19-7+.
What are the key properties of 2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 498.16 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135683177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).