3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid

C19H15FN2O3S — CID 102334343

IUPAC3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid
SMILESO=C(O)CCN(C1=NC(=O)/C(=C/c2ccc(F)cc2)S1)c1ccccc1
InChIInChI=1S/C19H15FN2O3S/c20-14-8-6-13(7-9-14)12-16-18(25)21-19(26-16)22(11-10-17(23)24)15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,23,24)/b16-12-
InChIKeyIHCWVNWYEYHZOY-VBKFSLOCSA-N
MW370.41 g/mol
LogP3.78
Rot. Bonds5

About 3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid

3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid (PubChem CID 102334343) has the molecular formula C19H15FN2O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid
PubChem CID102334343
Molecular FormulaC19H15FN2O3S
Molecular Weight370.41 g/mol
Exact Mass370.08
IUPAC Name3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid
SMILESO=C(O)CCN(C1=NC(=O)/C(=C/c2ccc(F)cc2)S1)c1ccccc1
InChIInChI=1S/C19H15FN2O3S/c20-14-8-6-13(7-9-14)12-16-18(25)21-19(26-16)22(11-10-17(23)24)15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,23,24)/b16-12-
InChIKeyIHCWVNWYEYHZOY-VBKFSLOCSA-N
XLogP3.78
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid
CID 72708913
(5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one
CID 58795339
(5E)-5-benzylidene-2-(N-methylanilino)-1,3-thiazol-4-one
CID 2249423
2-(diethylamino)-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-4-one
CID 69014599
N-[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2223650
5-benzylidene-2-methyl-1,3-thiazol-4-one
CID 86629114
(5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 58795362
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
CID 43861423
(5Z)-5-[(4-fluorophenyl)methylidene]-2-[(3S)-3-phenylpyrrolidin-1-yl]-1,3-thiazol-4-one
CID 5442104
(5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 143842454
3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide
CID 6377381
sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one
CID 87711215

Frequently Asked Questions

What is the IUPAC name of 3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid?
The IUPAC name of 3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid (CID 102334343) is 3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid.
What is the SMILES notation for 3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid?
The canonical SMILES for 3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid is O=C(O)CCN(C1=NC(=O)/C(=C/c2ccc(F)cc2)S1)c1ccccc1.
What is the InChIKey of 3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid?
The InChIKey is IHCWVNWYEYHZOY-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H15FN2O3S/c20-14-8-6-13(7-9-14)12-16-18(25)21-19(26-16)22(11-10-17(23)24)15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,23,24)/b16-12-.
What are the key properties of 3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid?
3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid has a molecular weight of 370.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid is sourced from PubChem (CID 102334343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).