2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride

C11H14FN3O4S2 — CID 166407542

IUPAC2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride
SMILESCCC(=O)N1CCC(C(=O)Nc2ncc(S(=O)(=O)F)s2)C1
InChIInChI=1S/C11H14FN3O4S2/c1-2-8(16)15-4-3-7(6-15)10(17)14-11-13-5-9(20-11)21(12,18)19/h5,7H,2-4,6H2,1H3,(H,13,14,17)
InChIKeyALRMBYKUWNWPIY-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.00
Rot. Bonds4

About 2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride

2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride (PubChem CID 166407542) has the molecular formula C11H14FN3O4S2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride.

Molecular Properties

Compound Name2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride
PubChem CID166407542
Molecular FormulaC11H14FN3O4S2
Molecular Weight335.38 g/mol
Exact Mass335.04
IUPAC Name2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride
SMILESCCC(=O)N1CCC(C(=O)Nc2ncc(S(=O)(=O)F)s2)C1
InChIInChI=1S/C11H14FN3O4S2/c1-2-8(16)15-4-3-7(6-15)10(17)14-11-13-5-9(20-11)21(12,18)19/h5,7H,2-4,6H2,1H3,(H,13,14,17)
InChIKeyALRMBYKUWNWPIY-UHFFFAOYSA-N
XLogP1.00
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride?
The IUPAC name of 2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride (CID 166407542) is 2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride.
What is the SMILES notation for 2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride?
The canonical SMILES for 2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride is CCC(=O)N1CCC(C(=O)Nc2ncc(S(=O)(=O)F)s2)C1.
What is the InChIKey of 2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride?
The InChIKey is ALRMBYKUWNWPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4S2/c1-2-8(16)15-4-3-7(6-15)10(17)14-11-13-5-9(20-11)21(12,18)19/h5,7H,2-4,6H2,1H3,(H,13,14,17).
What are the key properties of 2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride?
2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride has a molecular weight of 335.38 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride is sourced from PubChem (CID 166407542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).