2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H12F3N3O3S — CID 79266056

IUPAC2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ncsc1CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-6-7(20-5-15-6)2-14-9(19)16(3-8(17)18)4-10(11,12)13/h5H,2-4H2,1H3,(H,14,19)(H,17,18)
InChIKeyDTRPNGRFKQYRHK-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.61
Rot. Bonds5

About 2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266056) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266056
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ncsc1CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-6-7(20-5-15-6)2-14-9(19)16(3-8(17)18)4-10(11,12)13/h5H,2-4H2,1H3,(H,14,19)(H,17,18)
InChIKeyDTRPNGRFKQYRHK-UHFFFAOYSA-N
XLogP1.61
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266056) is 2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ncsc1CNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DTRPNGRFKQYRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-6-7(20-5-15-6)2-14-9(19)16(3-8(17)18)4-10(11,12)13/h5H,2-4H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 311.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).