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

C13H10ClNO3S — CID 16769432

IUPAC(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)ccc1OCc1cscn1
InChIInChI=1S/C13H10ClNO3S/c14-10-2-3-12(9(5-10)1-4-13(16)17)18-6-11-7-19-8-15-11/h1-5,7-8H,6H2,(H,16,17)/b4-1+
InChIKeyKDBXCXOUDIBBBV-DAFODLJHSA-N
MW295.75 g/mol
LogP3.47
Rot. Bonds5

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

(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 16769432) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID16769432
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)ccc1OCc1cscn1
InChIInChI=1S/C13H10ClNO3S/c14-10-2-3-12(9(5-10)1-4-13(16)17)18-6-11-7-19-8-15-11/h1-5,7-8H,6H2,(H,16,17)/b4-1+
InChIKeyKDBXCXOUDIBBBV-DAFODLJHSA-N
XLogP3.47
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.47
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-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769761
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43142028
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43324999
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
3-[5-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098685
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
(E)-3-[5-bromo-3-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962440
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid (CID 16769432) is (E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Cl)ccc1OCc1cscn1.
What is the InChIKey of (E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is KDBXCXOUDIBBBV-DAFODLJHSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c14-10-2-3-12(9(5-10)1-4-13(16)17)18-6-11-7-19-8-15-11/h1-5,7-8H,6H2,(H,16,17)/b4-1+.
What are the key properties of (E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 295.75 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 16769432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).