[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate

C22H19N3O3S2 — CID 110504056

IUPAC[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(Nc3nc(-c4ccccn4)cs3)c2)cc1C
InChIInChI=1S/C22H19N3O3S2/c1-15-9-10-19(12-16(15)2)30(26,27)28-18-7-5-6-17(13-18)24-22-25-21(14-29-22)20-8-3-4-11-23-20/h3-14H,1-2H3,(H,24,25)
InChIKeyFDRWKFUMTOKWIW-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.33
Rot. Bonds6

About [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate (PubChem CID 110504056) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate
PubChem CID110504056
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(Nc3nc(-c4ccccn4)cs3)c2)cc1C
InChIInChI=1S/C22H19N3O3S2/c1-15-9-10-19(12-16(15)2)30(26,27)28-18-7-5-6-17(13-18)24-22-25-21(14-29-22)20-8-3-4-11-23-20/h3-14H,1-2H3,(H,24,25)
InChIKeyFDRWKFUMTOKWIW-UHFFFAOYSA-N
XLogP5.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 972690
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] N-phenylcarbamate
CID 110492702
tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate
CID 110492783
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate
CID 110492662
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate
CID 110492688
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 110492761
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate
CID 110492771
N-(4-methoxyphenyl)-4-pyridin-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 126477222
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 110492802
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate
CID 110492765
4-methoxy-2,6-dimethyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzenesulfonamide
CID 75403048
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate
CID 110492775

Frequently Asked Questions

What is the IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate?
The IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate (CID 110504056) is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate.
What is the SMILES notation for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate?
The canonical SMILES for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(Nc3nc(-c4ccccn4)cs3)c2)cc1C.
What is the InChIKey of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate?
The InChIKey is FDRWKFUMTOKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-15-9-10-19(12-16(15)2)30(26,27)28-18-7-5-6-17(13-18)24-22-25-21(14-29-22)20-8-3-4-11-23-20/h3-14H,1-2H3,(H,24,25).
What are the key properties of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate?
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate has a molecular weight of 437.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate is sourced from PubChem (CID 110504056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).