4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one

C14H24N4O2S2 — CID 166537592

IUPAC4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
SMILESCC(C)(CCN=[N+]=[N-])OCCC(C)(C)C(=O)N1CCSC1=S
InChIInChI=1S/C14H24N4O2S2/c1-13(2,11(19)18-8-10-22-12(18)21)6-9-20-14(3,4)5-7-16-17-15/h5-10H2,1-4H3
InChIKeyVKXWDTWNHWRBDY-UHFFFAOYSA-N
MW344.51 g/mol
LogP3.76
Rot. Bonds8

About 4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one

4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one (PubChem CID 166537592) has the molecular formula C14H24N4O2S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
PubChem CID166537592
Molecular FormulaC14H24N4O2S2
Molecular Weight344.51 g/mol
Exact Mass344.13
IUPAC Name4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
SMILESCC(C)(CCN=[N+]=[N-])OCCC(C)(C)C(=O)N1CCSC1=S
InChIInChI=1S/C14H24N4O2S2/c1-13(2,11(19)18-8-10-22-12(18)21)6-9-20-14(3,4)5-7-16-17-15/h5-10H2,1-4H3
InChIKeyVKXWDTWNHWRBDY-UHFFFAOYSA-N
XLogP3.76
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The IUPAC name of 4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one (CID 166537592) is 4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one.
What is the SMILES notation for 4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The canonical SMILES for 4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one is CC(C)(CCN=[N+]=[N-])OCCC(C)(C)C(=O)N1CCSC1=S.
What is the InChIKey of 4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The InChIKey is VKXWDTWNHWRBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S2/c1-13(2,11(19)18-8-10-22-12(18)21)6-9-20-14(3,4)5-7-16-17-15/h5-10H2,1-4H3.
What are the key properties of 4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one has a molecular weight of 344.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one is sourced from PubChem (CID 166537592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).