2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

C12H9BrN2O4S — CID 43242170

IUPAC2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C=C/c2ccc(Br)o2)n1
InChIInChI=1S/C12H9BrN2O4S/c13-9-3-1-8(19-9)2-4-10(16)15-12-14-7(6-20-12)5-11(17)18/h1-4,6H,5H2,(H,17,18)(H,14,15,16)/b4-2+
InChIKeyBXTMWJBQHJMCGR-DUXPYHPUSA-N
MW357.19 g/mol
LogP2.78
Rot. Bonds5

About 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 43242170) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID43242170
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC Name2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C=C/c2ccc(Br)o2)n1
InChIInChI=1S/C12H9BrN2O4S/c13-9-3-1-8(19-9)2-4-10(16)15-12-14-7(6-20-12)5-11(17)18/h1-4,6H,5H2,(H,17,18)(H,14,15,16)/b4-2+
InChIKeyBXTMWJBQHJMCGR-DUXPYHPUSA-N
XLogP2.78
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 2309599
(E)-3-(5-bromofuran-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 40650766
2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
3-(5-bromofuran-2-yl)-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3895639
2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 45387882
2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170592
methyl 2-[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43623022
2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535213
2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 11286886
2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 115909600
2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535232
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide
CID 5134174

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 43242170) is 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)/C=C/c2ccc(Br)o2)n1.
What is the InChIKey of 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BXTMWJBQHJMCGR-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c13-9-3-1-8(19-9)2-4-10(16)15-12-14-7(6-20-12)5-11(17)18/h1-4,6H,5H2,(H,17,18)(H,14,15,16)/b4-2+.
What are the key properties of 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 357.19 g/mol, XLogP of 2.78, 5 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-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 43242170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).