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

C16H18FN3O4S — CID 42813689

IUPAC3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid
SMILESCOCCN(CCC(=O)O)C(=O)c1csc(Nc2ccccc2F)n1
InChIInChI=1S/C16H18FN3O4S/c1-24-9-8-20(7-6-14(21)22)15(23)13-10-25-16(19-13)18-12-5-3-2-4-11(12)17/h2-5,10H,6-9H2,1H3,(H,18,19)(H,21,22)
InChIKeyQSUFGQFPQKAWCW-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.59
Rot. Bonds9

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

3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid (PubChem CID 42813689) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid
PubChem CID42813689
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid
SMILESCOCCN(CCC(=O)O)C(=O)c1csc(Nc2ccccc2F)n1
InChIInChI=1S/C16H18FN3O4S/c1-24-9-8-20(7-6-14(21)22)15(23)13-10-25-16(19-13)18-12-5-3-2-4-11(12)17/h2-5,10H,6-9H2,1H3,(H,18,19)(H,21,22)
InChIKeyQSUFGQFPQKAWCW-UHFFFAOYSA-N
XLogP2.59
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423247
2-benzamido-N,N-bis(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 16914887
N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-(2-chloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 93305207
2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46136247
2-anilino-N-(2-methoxyethyl)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 42813370
2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 46137274
2-(5-chloro-2-methylanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 42814219
2-(5-chloro-2-methylanilino)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46137280
2-[(4-chlorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 16915037
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-(2,5-dichloroanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 83281447
2-acetamido-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 115772815
methyl 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 112724634

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid (CID 42813689) is 3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid is COCCN(CCC(=O)O)C(=O)c1csc(Nc2ccccc2F)n1.
What is the InChIKey of 3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid?
The InChIKey is QSUFGQFPQKAWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-24-9-8-20(7-6-14(21)22)15(23)13-10-25-16(19-13)18-12-5-3-2-4-11(12)17/h2-5,10H,6-9H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid?
3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid has a molecular weight of 367.40 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid is sourced from PubChem (CID 42813689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).