(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid

C15H15NO3S — CID 115957279

IUPAC(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ncc(COc2c(C)cccc2/C=C/C(=O)O)s1
InChIInChI=1S/C15H15NO3S/c1-10-4-3-5-12(6-7-14(17)18)15(10)19-9-13-8-16-11(2)20-13/h3-8H,9H2,1-2H3,(H,17,18)/b7-6+
InChIKeySYXVFRADINQREI-VOTSOKGWSA-N
MW289.36 g/mol
LogP3.44
Rot. Bonds5

About (E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 115957279) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is (E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID115957279
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ncc(COc2c(C)cccc2/C=C/C(=O)O)s1
InChIInChI=1S/C15H15NO3S/c1-10-4-3-5-12(6-7-14(17)18)15(10)19-9-13-8-16-11(2)20-13/h3-8H,9H2,1-2H3,(H,17,18)/b7-6+
InChIKeySYXVFRADINQREI-VOTSOKGWSA-N
XLogP3.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.44
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-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957207
(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115957332
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
(Z)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 177394231
(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957323
(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957315
(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 115957239
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
3-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 63019403
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid (CID 115957279) is (E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid is Cc1ncc(COc2c(C)cccc2/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is SYXVFRADINQREI-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10-4-3-5-12(6-7-14(17)18)15(10)19-9-13-8-16-11(2)20-13/h3-8H,9H2,1-2H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 289.36 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115957279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).