4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid

C16H16N4O3S — CID 69197359

IUPAC4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(C)(c2nnc(-c3ccc(C#N)cc3)s2)N1C(=O)O
InChIInChI=1S/C16H16N4O3S/c1-15(2)20(14(21)22)16(3,9-23-15)13-19-18-12(24-13)11-6-4-10(8-17)5-7-11/h4-7H,9H2,1-3H3,(H,21,22)
InChIKeyHGDUUDSTJMWDNM-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.04
Rot. Bonds2

About 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid

4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 69197359) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID69197359
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(C)(c2nnc(-c3ccc(C#N)cc3)s2)N1C(=O)O
InChIInChI=1S/C16H16N4O3S/c1-15(2)20(14(21)22)16(3,9-23-15)13-19-18-12(24-13)11-6-4-10(8-17)5-7-11/h4-7H,9H2,1-3H3,(H,21,22)
InChIKeyHGDUUDSTJMWDNM-UHFFFAOYSA-N
XLogP3.04
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid (CID 69197359) is 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OCC(C)(c2nnc(-c3ccc(C#N)cc3)s2)N1C(=O)O.
What is the InChIKey of 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is HGDUUDSTJMWDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-15(2)20(14(21)22)16(3,9-23-15)13-19-18-12(24-13)11-6-4-10(8-17)5-7-11/h4-7H,9H2,1-3H3,(H,21,22).
What are the key properties of 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?
4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 344.40 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 69197359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).