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

C17H17ClFN3O3S2 — CID 67411847

IUPAC2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESNC(c1ccc(F)c(Cl)c1)[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C17H17ClFN3O3S2/c18-10-7-9(1-2-11(10)19)15(20)13-3-4-14(23)22(13)5-6-26-17-21-12(8-27-17)16(24)25/h1-2,7-8,13,15H,3-6,20H2,(H,24,25)/t13-,15?/m1/s1
InChIKeyGLEOSCDBUBKQKW-AFYYWNPRSA-N
MW429.93 g/mol
LogP3.42
Rot. Bonds7

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

2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67411847) has the molecular formula C17H17ClFN3O3S2 and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67411847
Molecular FormulaC17H17ClFN3O3S2
Molecular Weight429.93 g/mol
Exact Mass429.04
IUPAC Name2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESNC(c1ccc(F)c(Cl)c1)[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C17H17ClFN3O3S2/c18-10-7-9(1-2-11(10)19)15(20)13-3-4-14(23)22(13)5-6-26-17-21-12(8-27-17)16(24)25/h1-2,7-8,13,15H,3-6,20H2,(H,24,25)/t13-,15?/m1/s1
InChIKeyGLEOSCDBUBKQKW-AFYYWNPRSA-N
XLogP3.42
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.42
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-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67411847) is 2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is NC(c1ccc(F)c(Cl)c1)[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GLEOSCDBUBKQKW-AFYYWNPRSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S2/c18-10-7-9(1-2-11(10)19)15(20)13-3-4-14(23)22(13)5-6-26-17-21-12(8-27-17)16(24)25/h1-2,7-8,13,15H,3-6,20H2,(H,24,25)/t13-,15?/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 429.93 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[amino-(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67411847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).