2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid

C21H21FN2O3S2 — CID 67842595

IUPAC2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid
SMILESCCc1nc(-c2nc(C(=CF)c3ccccc3C)cs2)cs1.COC=CC(=O)O
InChIInChI=1S/C17H15FN2S2.C4H6O3/c1-3-16-19-15(10-21-16)17-20-14(9-22-17)13(8-18)12-7-5-4-6-11(12)2;1-7-3-2-4(5)6/h4-10H,3H2,1-2H3;2-3H,1H3,(H,5,6)
InChIKeyHMCJANUYZKIVDE-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.73
Rot. Bonds6

About 2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid

2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid (PubChem CID 67842595) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid
PubChem CID67842595
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC Name2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid
SMILESCCc1nc(-c2nc(C(=CF)c3ccccc3C)cs2)cs1.COC=CC(=O)O
InChIInChI=1S/C17H15FN2S2.C4H6O3/c1-3-16-19-15(10-21-16)17-20-14(9-22-17)13(8-18)12-7-5-4-6-11(12)2;1-7-3-2-4(5)6/h4-10H,3H2,1-2H3;2-3H,1H3,(H,5,6)
InChIKeyHMCJANUYZKIVDE-UHFFFAOYSA-N
XLogP5.73
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
CID 139629500
2-ethyl-4-[4-[(2-methylphenoxy)methyl]-1,3-thiazol-2-yl]-1,3-thiazole
CID 69026342
ethyl 2-[[(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 19864880
2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 3962693
2-methoxy-1-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 130375597
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199
2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
CID 67836915
iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 163991093
methyl (2E,4R,5S,6E)-7-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate
CID 10835304
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837942
3-(2-ethyl-1,3-thiazol-4-yl)indolizine-1-carboxylic acid
CID 121229439
N-[(2-methylphenyl)methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488971

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid (CID 67842595) is 2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid is CCc1nc(-c2nc(C(=CF)c3ccccc3C)cs2)cs1.COC=CC(=O)O.
What is the InChIKey of 2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid?
The InChIKey is HMCJANUYZKIVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2S2.C4H6O3/c1-3-16-19-15(10-21-16)17-20-14(9-22-17)13(8-18)12-7-5-4-6-11(12)2;1-7-3-2-4(5)6/h4-10H,3H2,1-2H3;2-3H,1H3,(H,5,6).
What are the key properties of 2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid?
2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid has a molecular weight of 432.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67842595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).