3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid

C15H17N3O3S — CID 120550668

IUPAC3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid
SMILESCC(C)c1nnc(CNC(=O)Cc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C15H17N3O3S/c1-9(2)14-18-17-13(22-14)8-16-12(19)7-10-4-3-5-11(6-10)15(20)21/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyGHSYZMMHGJNFQO-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.22
Rot. Bonds6

About 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid

3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid (PubChem CID 120550668) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid
PubChem CID120550668
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid
SMILESCC(C)c1nnc(CNC(=O)Cc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C15H17N3O3S/c1-9(2)14-18-17-13(22-14)8-16-12(19)7-10-4-3-5-11(6-10)15(20)21/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyGHSYZMMHGJNFQO-UHFFFAOYSA-N
XLogP2.22
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid (CID 120550668) is 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid is CC(C)c1nnc(CNC(=O)Cc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid?
The InChIKey is GHSYZMMHGJNFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9(2)14-18-17-13(22-14)8-16-12(19)7-10-4-3-5-11(6-10)15(20)21/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid?
3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid has a molecular weight of 319.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzoic acid is sourced from PubChem (CID 120550668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).