2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C11H15FN2O3S2 — CID 142802328

IUPAC2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(F)N(CCSc1nc(C(=O)O)cs1)C(C)=O
InChIInChI=1S/C11H15FN2O3S2/c1-3-9(12)14(7(2)15)4-5-18-11-13-8(6-19-11)10(16)17/h6,9H,3-5H2,1-2H3,(H,16,17)
InChIKeyPWZSHUPQVJLREH-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.49
Rot. Bonds7

About 2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 142802328) has the molecular formula C11H15FN2O3S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID142802328
Molecular FormulaC11H15FN2O3S2
Molecular Weight306.38 g/mol
Exact Mass306.05
IUPAC Name2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(F)N(CCSc1nc(C(=O)O)cs1)C(C)=O
InChIInChI=1S/C11H15FN2O3S2/c1-3-9(12)14(7(2)15)4-5-18-11-13-8(6-19-11)10(16)17/h6,9H,3-5H2,1-2H3,(H,16,17)
InChIKeyPWZSHUPQVJLREH-UHFFFAOYSA-N
XLogP2.49
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 142802328) is 2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCC(F)N(CCSc1nc(C(=O)O)cs1)C(C)=O.
What is the InChIKey of 2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PWZSHUPQVJLREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3S2/c1-3-9(12)14(7(2)15)4-5-18-11-13-8(6-19-11)10(16)17/h6,9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 142802328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).