ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate

C22H25N3O4S2 — CID 70697358

IUPACethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccn3)cs2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-29-31(26,27)16-12-18-8-10-19(11-9-18)28-15-6-5-14-24-22-25-21(17-30-22)20-7-3-4-13-23-20/h3-4,7-13,16-17H,2,5-6,14-15H2,1H3,(H,24,25)/b16-12+
InChIKeyLMEDYMTXRWZJBL-FOWTUZBSSA-N
MW459.59 g/mol
LogP4.81
Rot. Bonds12

About ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate

ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate (PubChem CID 70697358) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate.

Molecular Properties

Compound Nameethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate
PubChem CID70697358
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Nameethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccn3)cs2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-29-31(26,27)16-12-18-8-10-19(11-9-18)28-15-6-5-14-24-22-25-21(17-30-22)20-7-3-4-13-23-20/h3-4,7-13,16-17H,2,5-6,14-15H2,1H3,(H,24,25)/b16-12+
InChIKeyLMEDYMTXRWZJBL-FOWTUZBSSA-N
XLogP4.81
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate with MolForge

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 556017
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyridin-2-amine
CID 786894
1-[(1r)-1-(3-Methoxyphenyl)ethyl]-3-(4-Pyridin-4-Yl-1,3-Thiazol-2-Yl)urea
CID 56603818
(2-Methoxy-phenyl)-(4-pyridin-3-yl-thiazol-2-yl)-amine
CID 704576
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyridin-2-amine
CID 1092442
2-(3-Fluorophenoxy)-N-[4-(pyridin-2-YL)-1,3-thiazol-2-YL]acetamide
CID 2660519
3-(Benzyloxy)-N-(4-Methyl-1,3-Thiazol-2-Yl)pyridin-2-Amine
CID 16660015
3-(Benzyloxy)-5-Methyl-N-(4-Methyl-1,3-Thiazol-2-Yl)pyridin-2-Amine
CID 59225669
(4-Ethoxy-phenyl)-(4-pyridin-3-yl-thiazol-2-yl)-amine
CID 869831
2-(2-Fluorophenoxy)-N-(4-(pyridin-2-yl)thiazol-2-yl)acetamide
CID 4803466
2-(2-methylphenoxy)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 8123738
2-(3-methylphenoxy)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 16305869

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate?
The IUPAC name of ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate (CID 70697358) is ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate.
What is the SMILES notation for ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate?
The canonical SMILES for ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate is CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccn3)cs2)cc1.
What is the InChIKey of ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate?
The InChIKey is LMEDYMTXRWZJBL-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-2-29-31(26,27)16-12-18-8-10-19(11-9-18)28-15-6-5-14-24-22-25-21(17-30-22)20-7-3-4-13-23-20/h3-4,7-13,16-17H,2,5-6,14-15H2,1H3,(H,24,25)/b16-12+.
What are the key properties of ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate?
ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate has a molecular weight of 459.59 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate is sourced from PubChem (CID 70697358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).