2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid

C24H28N2O2S3 — CID 11155698

IUPAC2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cc(SCc2nc(-c3ccc(C(C)(C)C)cc3)ns2)ccc1SC(C)(C)C(=O)O
InChIInChI=1S/C24H28N2O2S3/c1-15-13-18(11-12-19(15)30-24(5,6)22(27)28)29-14-20-25-21(26-31-20)16-7-9-17(10-8-16)23(2,3)4/h7-13H,14H2,1-6H3,(H,27,28)
InChIKeyQSJXRYSFKIOKCA-UHFFFAOYSA-N
MW472.70 g/mol
LogP7.06
Rot. Bonds7

About 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 11155698) has the molecular formula C24H28N2O2S3 and a molecular weight of 472.70 g/mol. Its IUPAC name is 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
PubChem CID11155698
Molecular FormulaC24H28N2O2S3
Molecular Weight472.70 g/mol
Exact Mass472.13
IUPAC Name2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cc(SCc2nc(-c3ccc(C(C)(C)C)cc3)ns2)ccc1SC(C)(C)C(=O)O
InChIInChI=1S/C24H28N2O2S3/c1-15-13-18(11-12-19(15)30-24(5,6)22(27)28)29-14-20-25-21(26-31-20)16-7-9-17(10-8-16)23(2,3)4/h7-13H,14H2,1-6H3,(H,27,28)
InChIKeyQSJXRYSFKIOKCA-UHFFFAOYSA-N
XLogP7.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid (CID 11155698) is 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid is Cc1cc(SCc2nc(-c3ccc(C(C)(C)C)cc3)ns2)ccc1SC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is QSJXRYSFKIOKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S3/c1-15-13-18(11-12-19(15)30-24(5,6)22(27)28)29-14-20-25-21(26-31-20)16-7-9-17(10-8-16)23(2,3)4/h7-13H,14H2,1-6H3,(H,27,28).
What are the key properties of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 472.70 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 11155698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).