3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid

C14H14ClFN4O3S — CID 122092201

IUPAC3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1nnc(-c2ccc(Cl)cc2F)s1)C(=O)O
InChIInChI=1S/C14H14ClFN4O3S/c1-7(12(21)22)6-20(2)14(23)17-13-19-18-11(24-13)9-4-3-8(15)5-10(9)16/h3-5,7H,6H2,1-2H3,(H,21,22)(H,17,19,23)
InChIKeyJPIQODZSNMGFOW-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.18
Rot. Bonds5

About 3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122092201) has the molecular formula C14H14ClFN4O3S and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122092201
Molecular FormulaC14H14ClFN4O3S
Molecular Weight372.81 g/mol
Exact Mass372.05
IUPAC Name3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1nnc(-c2ccc(Cl)cc2F)s1)C(=O)O
InChIInChI=1S/C14H14ClFN4O3S/c1-7(12(21)22)6-20(2)14(23)17-13-19-18-11(24-13)9-4-3-8(15)5-10(9)16/h3-5,7H,6H2,1-2H3,(H,21,22)(H,17,19,23)
InChIKeyJPIQODZSNMGFOW-UHFFFAOYSA-N
XLogP3.18
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122092201) is 3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1nnc(-c2ccc(Cl)cc2F)s1)C(=O)O.
What is the InChIKey of 3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JPIQODZSNMGFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O3S/c1-7(12(21)22)6-20(2)14(23)17-13-19-18-11(24-13)9-4-3-8(15)5-10(9)16/h3-5,7H,6H2,1-2H3,(H,21,22)(H,17,19,23).
What are the key properties of 3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 372.81 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122092201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).