[2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C29H23N3O3S2 — CID 124529730

IUPAC[2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N\Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C29H23N3O3S2/c1-21-16-18-25(19-17-21)37(33,34)35-26-15-9-8-14-24(26)20-30-32-29-31-27(22-10-4-2-5-11-22)28(36-29)23-12-6-3-7-13-23/h2-20H,1H3,(H,31,32)/b30-20-
InChIKeyBMGOIIFSSVODHZ-COEJQBHMSA-N
MW525.66 g/mol
LogP7.00
Rot. Bonds8

About [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 124529730) has the molecular formula C29H23N3O3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID124529730
Molecular FormulaC29H23N3O3S2
Molecular Weight525.66 g/mol
Exact Mass525.12
IUPAC Name[2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N\Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C29H23N3O3S2/c1-21-16-18-25(19-17-21)37(33,34)35-26-15-9-8-14-24(26)20-30-32-29-31-27(22-10-4-2-5-11-22)28(36-29)23-12-6-3-7-13-23/h2-20H,1H3,(H,31,32)/b30-20-
InChIKeyBMGOIIFSSVODHZ-COEJQBHMSA-N
XLogP7.00
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 57.00
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-(4-methylphenyl)-5-phenyl-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 94848957
4-(4-methylphenyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-5-phenyl-1,3-thiazol-2-amine
CID 94848941
N-[(Z)-(2-heptoxyphenyl)methylideneamino]-4,5-diphenyl-1,3-thiazol-2-amine
CID 124529729
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-amine
CID 94848965
N-[(E)-(2-methoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 96886431
[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 94844792
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 112538684
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107
N-[(Z)-(4-heptoxyphenyl)methylideneamino]-4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-amine
CID 98068073
5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 4057416

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 124529730) is [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N\Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1.
What is the InChIKey of [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is BMGOIIFSSVODHZ-COEJQBHMSA-N. The full InChI is InChI=1S/C29H23N3O3S2/c1-21-16-18-25(19-17-21)37(33,34)35-26-15-9-8-14-24(26)20-30-32-29-31-27(22-10-4-2-5-11-22)28(36-29)23-12-6-3-7-13-23/h2-20H,1H3,(H,31,32)/b30-20-.
What are the key properties of [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 525.66 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 124529730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).