2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

C25H25BrN2O4S — CID 102534897

IUPAC2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C25H25BrN2O4S/c1-25(2,3)18-7-4-16(5-8-18)14-32-21-10-9-19(26)12-17(21)6-11-22(29)28-24-27-20(15-33-24)13-23(30)31/h4-12,15H,13-14H2,1-3H3,(H,30,31)(H,27,28,29)/b11-6+
InChIKeyIEQHXWNYDXRELL-IZZDOVSWSA-N
MW529.46 g/mol
LogP6.06
Rot. Bonds8

About 2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 102534897) has the molecular formula C25H25BrN2O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID102534897
Molecular FormulaC25H25BrN2O4S
Molecular Weight529.46 g/mol
Exact Mass528.07
IUPAC Name2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C25H25BrN2O4S/c1-25(2,3)18-7-4-16(5-8-18)14-32-21-10-9-19(26)12-17(21)6-11-22(29)28-24-27-20(15-33-24)13-23(30)31/h4-12,15H,13-14H2,1-3H3,(H,30,31)(H,27,28,29)/b11-6+
InChIKeyIEQHXWNYDXRELL-IZZDOVSWSA-N
XLogP6.06
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535213
2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535232
ethyl 2-[2-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1182155
2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid
CID 102535240
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17341095
2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
2-[2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetic acid
CID 45388130
2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242170
methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102535038
2-[2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87545579
2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 45387882
ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1083515

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 102534897) is 2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)Nc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is IEQHXWNYDXRELL-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H25BrN2O4S/c1-25(2,3)18-7-4-16(5-8-18)14-32-21-10-9-19(26)12-17(21)6-11-22(29)28-24-27-20(15-33-24)13-23(30)31/h4-12,15H,13-14H2,1-3H3,(H,30,31)(H,27,28,29)/b11-6+.
What are the key properties of 2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 529.46 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 102534897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).