4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide

C23H23N7O2S3 — CID 177496713

IUPAC4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESC/C(=N\Nc1nc(C)c(/N=N/c2ccccc2)s1)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C
InChIInChI=1S/C23H23N7O2S3/c1-14-10-12-19(13-11-14)35(31,32)30-23-24-15(2)20(33-23)16(3)26-29-22-25-17(4)21(34-22)28-27-18-8-6-5-7-9-18/h5-13H,1-4H3,(H,24,30)(H,25,29)/b26-16+,28-27+
InChIKeyRLLIPMHMBXFRDF-JLAZDCSASA-N
MW525.69 g/mol
LogP6.58
Rot. Bonds8

About 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide

4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 177496713) has the molecular formula C23H23N7O2S3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID177496713
Molecular FormulaC23H23N7O2S3
Molecular Weight525.69 g/mol
Exact Mass525.11
IUPAC Name4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESC/C(=N\Nc1nc(C)c(/N=N/c2ccccc2)s1)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C
InChIInChI=1S/C23H23N7O2S3/c1-14-10-12-19(13-11-14)35(31,32)30-23-24-15(2)20(33-23)16(3)26-29-22-25-17(4)21(34-22)28-27-18-8-6-5-7-9-18/h5-13H,1-4H3,(H,24,30)(H,25,29)/b26-16+,28-27+
InChIKeyRLLIPMHMBXFRDF-JLAZDCSASA-N
XLogP6.58
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide with MolForge

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Related Compounds

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-methylbenzenesulfonamide
CID 709425
2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20983476
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 16944802
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 16944803
2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 101150458
N-[5-(4-benzylpiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-methylbenzenesulfonamide
CID 16944785
N,N-dibutyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-thiazole-5-carboxamide
CID 16944777
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-thiazole-5-carboxamide
CID 16944816
ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 171131857
2-(benzenesulfonamido)-N-(2-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16944395
N-[5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-4-methylbenzenesulfonamide
CID 16944904
2-[(4-methoxy-3-methylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 28690712

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 177496713) is 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide is C/C(=N\Nc1nc(C)c(/N=N/c2ccccc2)s1)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C.
What is the InChIKey of 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is RLLIPMHMBXFRDF-JLAZDCSASA-N. The full InChI is InChI=1S/C23H23N7O2S3/c1-14-10-12-19(13-11-14)35(31,32)30-23-24-15(2)20(33-23)16(3)26-29-22-25-17(4)21(34-22)28-27-18-8-6-5-7-9-18/h5-13H,1-4H3,(H,24,30)(H,25,29)/b26-16+,28-27+.
What are the key properties of 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide?
4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 525.69 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-methyl-5-[(E)-C-methyl-N-[(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 177496713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).