(E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid

C15H14BrNO3S — CID 115962473

IUPAC(E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1nc(COc2c(C)cc(Br)cc2/C=C/C(=O)O)cs1
InChIInChI=1S/C15H14BrNO3S/c1-9-5-12(16)6-11(3-4-14(18)19)15(9)20-7-13-8-21-10(2)17-13/h3-6,8H,7H2,1-2H3,(H,18,19)/b4-3+
InChIKeyXEERPVXGKIAMHP-ONEGZZNKSA-N
MW368.25 g/mol
LogP4.20
Rot. Bonds5

About (E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 115962473) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is (E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID115962473
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name(E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1nc(COc2c(C)cc(Br)cc2/C=C/C(=O)O)cs1
InChIInChI=1S/C15H14BrNO3S/c1-9-5-12(16)6-11(3-4-14(18)19)15(9)20-7-13-8-21-10(2)17-13/h3-6,8H,7H2,1-2H3,(H,18,19)/b4-3+
InChIKeyXEERPVXGKIAMHP-ONEGZZNKSA-N
XLogP4.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 54.20
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-bromo-3-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962440
(E)-3-[5-bromo-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115962480
(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044199
[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 112619888
(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112621446
(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621442
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
(E)-3-[5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115962441
(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 115962451
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472
(E)-3-[5-bromo-2-(1-cyanoethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621462
3,5-dimethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 16769172

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid (CID 115962473) is (E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid is Cc1nc(COc2c(C)cc(Br)cc2/C=C/C(=O)O)cs1.
What is the InChIKey of (E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is XEERPVXGKIAMHP-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-9-5-12(16)6-11(3-4-14(18)19)15(9)20-7-13-8-21-10(2)17-13/h3-6,8H,7H2,1-2H3,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 368.25 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115962473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).