2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C12H9ClF3N3O2S — CID 1312021

IUPAC2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESNC1=NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S1
InChIInChI=1S/C12H9ClF3N3O2S/c13-7-2-1-5(3-6(7)12(14,15)16)18-9(20)4-8-10(21)19-11(17)22-8/h1-3,8H,4H2,(H,18,20)(H2,17,19,21)/t8-/m0/s1
InChIKeyNOEXGWBQVAIPIR-QMMMGPOBSA-N
MW351.74 g/mol
LogP2.64
Rot. Bonds3

About 2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1312021) has the molecular formula C12H9ClF3N3O2S and a molecular weight of 351.74 g/mol. Its IUPAC name is 2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID1312021
Molecular FormulaC12H9ClF3N3O2S
Molecular Weight351.74 g/mol
Exact Mass351.01
IUPAC Name2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESNC1=NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S1
InChIInChI=1S/C12H9ClF3N3O2S/c13-7-2-1-5(3-6(7)12(14,15)16)18-9(20)4-8-10(21)19-11(17)22-8/h1-3,8H,4H2,(H,18,20)(H2,17,19,21)/t8-/m0/s1
InChIKeyNOEXGWBQVAIPIR-QMMMGPOBSA-N
XLogP2.64
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 1312021) is 2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is NC1=NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S1.
What is the InChIKey of 2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NOEXGWBQVAIPIR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2S/c13-7-2-1-5(3-6(7)12(14,15)16)18-9(20)4-8-10(21)19-11(17)22-8/h1-3,8H,4H2,(H,18,20)(H2,17,19,21)/t8-/m0/s1.
What are the key properties of 2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 351.74 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1312021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).