4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid

C19H17FN2O3S — CID 69124534

IUPAC4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid
SMILESCCN(C1=NC(=O)C(C)(c2ccc(C(=O)O)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c1-3-22(15-10-8-14(20)9-11-15)18-21-17(25)19(2,26-18)13-6-4-12(5-7-13)16(23)24/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyJQHDPZCBCTZJDZ-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.89
Rot. Bonds4

About 4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid

4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid (PubChem CID 69124534) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid
PubChem CID69124534
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid
SMILESCCN(C1=NC(=O)C(C)(c2ccc(C(=O)O)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c1-3-22(15-10-8-14(20)9-11-15)18-21-17(25)19(2,26-18)13-6-4-12(5-7-13)16(23)24/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyJQHDPZCBCTZJDZ-UHFFFAOYSA-N
XLogP3.89
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135468531
4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 2254835
3-((E)-((Z)-5-(4-(dimethylamino)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 7479510
3-((z)-((z)-5-(4-Fluorobenzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 18846250
methyl 4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-propylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 145990307
4-(2-((S)-1-(4-fluorophenyl)ethylamino)-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl)benzoic acid
CID 135857019
4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-propylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 145989943
4-[(5-Naphthalen-2-ylmethylene-4-oxo-2-phenyliminothiazolidin-3-yl)methyl] benzoic acid
CID 44582394
4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254804
4-[4-[(4-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 126508590
4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 126508719
3-({(2E,5Z)-3-methyl-4-oxo-5-[4-(propan-2-yl)benzylidene]-1,3-thiazolidin-2-ylidene}amino)benzoic acid
CID 1229004

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid (CID 69124534) is 4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid is CCN(C1=NC(=O)C(C)(c2ccc(C(=O)O)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid?
The InChIKey is JQHDPZCBCTZJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-3-22(15-10-8-14(20)9-11-15)18-21-17(25)19(2,26-18)13-6-4-12(5-7-13)16(23)24/h4-11H,3H2,1-2H3,(H,23,24).
What are the key properties of 4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid?
4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid has a molecular weight of 372.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-ethyl-4-fluoroanilino)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoic acid is sourced from PubChem (CID 69124534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).