2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C12H15N3O2S3 — CID 65272168

IUPAC2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2nc(C(C)(C)C)ns2)sc1CC(=O)O
InChIInChI=1S/C12H15N3O2S3/c1-6-7(5-8(16)17)18-10(13-6)19-11-14-9(15-20-11)12(2,3)4/h5H2,1-4H3,(H,16,17)
InChIKeyVNGAWWQUOLNNLA-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.38
Rot. Bonds4

About 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 65272168) has the molecular formula C12H15N3O2S3 and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID65272168
Molecular FormulaC12H15N3O2S3
Molecular Weight329.47 g/mol
Exact Mass329.03
IUPAC Name2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2nc(C(C)(C)C)ns2)sc1CC(=O)O
InChIInChI=1S/C12H15N3O2S3/c1-6-7(5-8(16)17)18-10(13-6)19-11-14-9(15-20-11)12(2,3)4/h5H2,1-4H3,(H,16,17)
InChIKeyVNGAWWQUOLNNLA-UHFFFAOYSA-N
XLogP3.38
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 65272168) is 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(Sc2nc(C(C)(C)C)ns2)sc1CC(=O)O.
What is the InChIKey of 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VNGAWWQUOLNNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S3/c1-6-7(5-8(16)17)18-10(13-6)19-11-14-9(15-20-11)12(2,3)4/h5H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 329.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 65272168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).