2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole

C12H13N5OS3 — CID 133427738

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(Sc3nc(C(C)C)ns3)o2)cs1
InChIInChI=1S/C12H13N5OS3/c1-6(2)10-14-12(21-17-10)20-11-16-15-9(18-11)4-8-5-19-7(3)13-8/h5-6H,4H2,1-3H3
InChIKeyTZQBVLBGLXZBIY-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.55
Rot. Bonds5

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole (PubChem CID 133427738) has the molecular formula C12H13N5OS3 and a molecular weight of 339.47 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole
PubChem CID133427738
Molecular FormulaC12H13N5OS3
Molecular Weight339.47 g/mol
Exact Mass339.03
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(Sc3nc(C(C)C)ns3)o2)cs1
InChIInChI=1S/C12H13N5OS3/c1-6(2)10-14-12(21-17-10)20-11-16-15-9(18-11)4-8-5-19-7(3)13-8/h5-6H,4H2,1-3H3
InChIKeyTZQBVLBGLXZBIY-UHFFFAOYSA-N
XLogP3.55
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole (CID 133427738) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole is Cc1nc(Cc2nnc(Sc3nc(C(C)C)ns3)o2)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole?
The InChIKey is TZQBVLBGLXZBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS3/c1-6(2)10-14-12(21-17-10)20-11-16-15-9(18-11)4-8-5-19-7(3)13-8/h5-6H,4H2,1-3H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole has a molecular weight of 339.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 133427738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).