4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide

C26H26N4O2S2 — CID 168578607

IUPAC4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C=NNc3nc(-c4ccccc4)cs3)c2)cc1
InChIInChI=1S/C26H26N4O2S2/c1-26(2,3)21-12-14-23(15-13-21)34(31,32)30-22-11-7-8-19(16-22)17-27-29-25-28-24(18-33-25)20-9-5-4-6-10-20/h4-18,30H,1-3H3,(H,28,29)
InChIKeyKVQLXDMLRPWTGV-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.35
Rot. Bonds7

About 4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide

4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide (PubChem CID 168578607) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide
PubChem CID168578607
Molecular FormulaC26H26N4O2S2
Molecular Weight490.65 g/mol
Exact Mass490.15
IUPAC Name4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C=NNc3nc(-c4ccccc4)cs3)c2)cc1
InChIInChI=1S/C26H26N4O2S2/c1-26(2,3)21-12-14-23(15-13-21)34(31,32)30-22-11-7-8-19(16-22)17-27-29-25-28-24(18-33-25)20-9-5-4-6-10-20/h4-18,30H,1-3H3,(H,28,29)
InChIKeyKVQLXDMLRPWTGV-UHFFFAOYSA-N
XLogP6.35
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.35
H-Bond Donors ≤ 52
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

ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624420
3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168577848
N-[(3-methylsulfanylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577310
[[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea
CID 168535590
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277708
4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide
CID 1249997
N-(benzylideneamino)-4-tert-butyl-1,3-thiazol-2-amine
CID 2880844
3-[2-(2-benzylidenehydrazinyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide
CID 4701435
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122286129
4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10222134
5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168577394
N-[(4-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579078

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide (CID 168578607) is 4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C=NNc3nc(-c4ccccc4)cs3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide?
The InChIKey is KVQLXDMLRPWTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-26(2,3)21-12-14-23(15-13-21)34(31,32)30-22-11-7-8-19(16-22)17-27-29-25-28-24(18-33-25)20-9-5-4-6-10-20/h4-18,30H,1-3H3,(H,28,29).
What are the key properties of 4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide has a molecular weight of 490.65 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 168578607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).