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

C18H20FN3O3S2 — CID 67411200

IUPAC2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(F)c(NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C18H20FN3O3S2/c1-11-2-4-13(19)14(8-11)20-9-12-3-5-16(23)22(12)6-7-26-18-21-15(10-27-18)17(24)25/h2,4,8,10,12,20H,3,5-7,9H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeyBCSJPQSZLRGLAQ-GFCCVEGCSA-N
MW409.51 g/mol
LogP3.48
Rot. Bonds8

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

2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67411200) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67411200
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(F)c(NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C18H20FN3O3S2/c1-11-2-4-13(19)14(8-11)20-9-12-3-5-16(23)22(12)6-7-26-18-21-15(10-27-18)17(24)25/h2,4,8,10,12,20H,3,5-7,9H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeyBCSJPQSZLRGLAQ-GFCCVEGCSA-N
XLogP3.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.48
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-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67411200) is 2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(F)c(NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BCSJPQSZLRGLAQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/c1-11-2-4-13(19)14(8-11)20-9-12-3-5-16(23)22(12)6-7-26-18-21-15(10-27-18)17(24)25/h2,4,8,10,12,20H,3,5-7,9H2,1H3,(H,24,25)/t12-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 409.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67411200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).