(E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid

C14H12ClNO3S — CID 82516273

IUPAC(E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(CCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H12ClNO3S/c15-10-1-4-12(5-2-10)19-8-7-13-16-11(9-20-13)3-6-14(17)18/h1-6,9H,7-8H2,(H,17,18)/b6-3+
InChIKeyBXZZJJCCLOWCDX-ZZXKWVIFSA-N
MW309.77 g/mol
LogP3.52
Rot. Bonds6

About (E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid

(E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 82516273) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is (E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID82516273
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name(E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(CCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H12ClNO3S/c15-10-1-4-12(5-2-10)19-8-7-13-16-11(9-20-13)3-6-14(17)18/h1-6,9H,7-8H2,(H,17,18)/b6-3+
InChIKeyBXZZJJCCLOWCDX-ZZXKWVIFSA-N
XLogP3.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82516312
2-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745518
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329
2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid
CID 82070583
2-[2-(4-propan-2-ylphenoxy)ethyl]-1,3-thiazole-4-carbaldehyde
CID 82516493
(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82426892
(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150652
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228
2-(4-chlorophenoxy)ethyl (E)-3-quinoxalin-2-ylprop-2-enoate
CID 2127821
3-[5-(2-thiophen-3-ylethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800765
(E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82515588
2-[2-[2-(4-phenylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 4980882

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid (CID 82516273) is (E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(CCOc2ccc(Cl)cc2)n1.
What is the InChIKey of (E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is BXZZJJCCLOWCDX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c15-10-1-4-12(5-2-10)19-8-7-13-16-11(9-20-13)3-6-14(17)18/h1-6,9H,7-8H2,(H,17,18)/b6-3+.
What are the key properties of (E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 309.77 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82516273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).