3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid

C13H12FN3O3S — CID 42813686

IUPAC3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1csc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H12FN3O3S/c14-8-1-3-9(4-2-8)16-13-17-10(7-21-13)12(20)15-6-5-11(18)19/h1-4,7H,5-6H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyIUFCMBLOHOKMRJ-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.23
Rot. Bonds6

About 3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid

3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 42813686) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID42813686
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1csc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H12FN3O3S/c14-8-1-3-9(4-2-8)16-13-17-10(7-21-13)12(20)15-6-5-11(18)19/h1-4,7H,5-6H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyIUFCMBLOHOKMRJ-UHFFFAOYSA-N
XLogP2.23
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3978830
2-[(2-anilino-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 42813690
2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid
CID 1133217
3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 39176012
N-butyl-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3974707
2-(4-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3978833
2-(4-ethoxyanilino)-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 16954889
2-(4-ethoxyanilino)-N-propyl-1,3-thiazole-4-carboxamide
CID 16954831
2-(4-methoxyanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 42813234
3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 82033235
3-[[2-(thiophene-2-carbonylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 39175981
2-anilino-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 117085099

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 42813686) is 3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1csc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is IUFCMBLOHOKMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-8-1-3-9(4-2-8)16-13-17-10(7-21-13)12(20)15-6-5-11(18)19/h1-4,7H,5-6H2,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 42813686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).