2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid

C20H18N4O6S2 — CID 45124744

IUPAC2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)N/N=C/c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H18N4O6S2/c1-13-18(31-20(22-13)24-32(28,29)16-5-3-2-4-6-16)19(27)23-21-11-14-7-9-15(10-8-14)30-12-17(25)26/h2-11H,12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/b21-11+
InChIKeyHCTAZZWNVDHFHG-SRZZPIQSSA-N
MW474.52 g/mol
LogP2.48
Rot. Bonds9

About 2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 45124744) has the molecular formula C20H18N4O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID45124744
Molecular FormulaC20H18N4O6S2
Molecular Weight474.52 g/mol
Exact Mass474.07
IUPAC Name2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)N/N=C/c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H18N4O6S2/c1-13-18(31-20(22-13)24-32(28,29)16-5-3-2-4-6-16)19(27)23-21-11-14-7-9-15(10-8-14)30-12-17(25)26/h2-11H,12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/b21-11+
InChIKeyHCTAZZWNVDHFHG-SRZZPIQSSA-N
XLogP2.48
TPSA147.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-(benzenesulfonamido)-N-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16828747
2-acetamido-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 24939056
2-benzyl-4-methyl-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 42271197
N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110339735
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 8878410
2-[4-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4035546
2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-N-propyl-1,3-thiazole-5-carboxamide
CID 16944943
2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 123654254
2-(2-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 89469836
2-benzyl-N-[(E)-benzylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 39024482
2-[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 956205
2-(benzenesulfonamido)-N-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16944431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 45124744) is 2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)N/N=C/c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is HCTAZZWNVDHFHG-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H18N4O6S2/c1-13-18(31-20(22-13)24-32(28,29)16-5-3-2-4-6-16)19(27)23-21-11-14-7-9-15(10-8-14)30-12-17(25)26/h2-11H,12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/b21-11+.
What are the key properties of 2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 474.52 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[[2-(benzenesulfonamido)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 45124744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).