5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

C10H13N3O2S2 — CID 82435161

IUPAC5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOCc1nc(C(C)C)c(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C10H13N3O2S2/c1-5(2)7-8(9-12-13-10(16)15-9)17-6(11-7)4-14-3/h5H,4H2,1-3H3,(H,13,16)
InChIKeyWUTGKHLRSGTEPI-UHFFFAOYSA-N
MW271.37 g/mol
LogP3.13
Rot. Bonds4

About 5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82435161) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82435161
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOCc1nc(C(C)C)c(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C10H13N3O2S2/c1-5(2)7-8(9-12-13-10(16)15-9)17-6(11-7)4-14-3/h5H,4H2,1-3H3,(H,13,16)
InChIKeyWUTGKHLRSGTEPI-UHFFFAOYSA-N
XLogP3.13
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82435161) is 5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is COCc1nc(C(C)C)c(-c2n[nH]c(=S)o2)s1.
What is the InChIKey of 5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is WUTGKHLRSGTEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-5(2)7-8(9-12-13-10(16)15-9)17-6(11-7)4-14-3/h5H,4H2,1-3H3,(H,13,16).
What are the key properties of 5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 271.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82435161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).