2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid

C21H15BrFNO3S — CID 67752985

IUPAC2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1C=C(F)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C21H15BrFNO3S/c1-27-11-17(21(25)26)16-5-3-2-4-14(16)10-18(23)20-24-19(12-28-20)13-6-8-15(22)9-7-13/h2-12H,1H3,(H,25,26)
InChIKeyWKRXNUOAXLQFKD-UHFFFAOYSA-N
MW460.32 g/mol
LogP6.11
Rot. Bonds6

About 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid

2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 67752985) has the molecular formula C21H15BrFNO3S and a molecular weight of 460.32 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID67752985
Molecular FormulaC21H15BrFNO3S
Molecular Weight460.32 g/mol
Exact Mass458.99
IUPAC Name2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1C=C(F)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C21H15BrFNO3S/c1-27-11-17(21(25)26)16-5-3-2-4-14(16)10-18(23)20-24-19(12-28-20)13-6-8-15(22)9-7-13/h2-12H,1H3,(H,25,26)
InChIKeyWKRXNUOAXLQFKD-UHFFFAOYSA-N
XLogP6.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid (CID 67752985) is 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1ccccc1C=C(F)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is WKRXNUOAXLQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFNO3S/c1-27-11-17(21(25)26)16-5-3-2-4-14(16)10-18(23)20-24-19(12-28-20)13-6-8-15(22)9-7-13/h2-12H,1H3,(H,25,26).
What are the key properties of 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid?
2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 460.32 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67752985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).