(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid

C20H18N2O4S — CID 89123097

IUPAC(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1Oc1ccc(OCc2cscn2)cn1
InChIInChI=1S/C20H18N2O4S/c1-13-7-15(3-6-19(23)24)8-14(2)20(13)26-18-5-4-17(9-21-18)25-10-16-11-27-12-22-16/h3-9,11-12H,10H2,1-2H3,(H,23,24)/b6-3+
InChIKeyZXELSYYJYCPRDZ-ZZXKWVIFSA-N
MW382.44 g/mol
LogP4.62
Rot. Bonds7

About (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid

(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid (PubChem CID 89123097) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid
PubChem CID89123097
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1Oc1ccc(OCc2cscn2)cn1
InChIInChI=1S/C20H18N2O4S/c1-13-7-15(3-6-19(23)24)8-14(2)20(13)26-18-5-4-17(9-21-18)25-10-16-11-27-12-22-16/h3-9,11-12H,10H2,1-2H3,(H,23,24)/b6-3+
InChIKeyZXELSYYJYCPRDZ-ZZXKWVIFSA-N
XLogP4.62
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 89123389
(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 53361314
3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid
CID 67328208
(E)-3-[5-bromo-3-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962440
(E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632890
3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123253497
(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769432
(E)-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one
CID 67355599
3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one
CID 67355604
ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
CID 86673387
(E)-3-[6-(4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 21287966
(E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632893

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid (CID 89123097) is (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(C)c1Oc1ccc(OCc2cscn2)cn1.
What is the InChIKey of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is ZXELSYYJYCPRDZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-13-7-15(3-6-19(23)24)8-14(2)20(13)26-18-5-4-17(9-21-18)25-10-16-11-27-12-22-16/h3-9,11-12H,10H2,1-2H3,(H,23,24)/b6-3+.
What are the key properties of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 382.44 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89123097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).