2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C18H20FN3O3S2 — CID 67410533

IUPAC2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNCc2cccc(F)c2)n1
InChIInChI=1S/C18H20FN3O3S2/c19-13-3-1-2-12(8-13)9-20-10-14-4-5-16(23)22(14)6-7-26-18-21-15(11-27-18)17(24)25/h1-3,8,11,14,20H,4-7,9-10H2,(H,24,25)/t14-/m1/s1
InChIKeyRRNHVRLUHZWSAZ-CQSZACIVSA-N
MW409.51 g/mol
LogP2.85
Rot. Bonds9

About 2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67410533) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67410533
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNCc2cccc(F)c2)n1
InChIInChI=1S/C18H20FN3O3S2/c19-13-3-1-2-12(8-13)9-20-10-14-4-5-16(23)22(14)6-7-26-18-21-15(11-27-18)17(24)25/h1-3,8,11,14,20H,4-7,9-10H2,(H,24,25)/t14-/m1/s1
InChIKeyRRNHVRLUHZWSAZ-CQSZACIVSA-N
XLogP2.85
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67410533) is 2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNCc2cccc(F)c2)n1.
What is the InChIKey of 2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RRNHVRLUHZWSAZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/c19-13-3-1-2-12(8-13)9-20-10-14-4-5-16(23)22(14)6-7-26-18-21-15(11-27-18)17(24)25/h1-3,8,11,14,20H,4-7,9-10H2,(H,24,25)/t14-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 409.51 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67410533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).