2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole

C17H21N3OS2 — CID 156543560

IUPAC2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)C)nn23)cc1SC
InChIInChI=1S/C17H21N3OS2/c1-10-14(11-7-8-12(21-5)13(9-11)22-6)20-16(18-10)23-15(19-20)17(2,3)4/h7-9H,1-6H3
InChIKeyDPPKCUNNPNTLEU-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.79
Rot. Bonds3

About 2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole

2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 156543560) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID156543560
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)C)nn23)cc1SC
InChIInChI=1S/C17H21N3OS2/c1-10-14(11-7-8-12(21-5)13(9-11)22-6)20-16(18-10)23-15(19-20)17(2,3)4/h7-9H,1-6H3
InChIKeyDPPKCUNNPNTLEU-UHFFFAOYSA-N
XLogP4.79
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole (CID 156543560) is 2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole is COc1ccc(-c2c(C)nc3sc(C(C)(C)C)nn23)cc1SC.
What is the InChIKey of 2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is DPPKCUNNPNTLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-10-14(11-7-8-12(21-5)13(9-11)22-6)20-16(18-10)23-15(19-20)17(2,3)4/h7-9H,1-6H3.
What are the key properties of 2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 347.51 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(4-methoxy-3-methylsulfanylphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 156543560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).