3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate

C15H24N2O5S — CID 174472129

IUPAC3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
SMILESCC(C)C(C)OC(=O)c1ccc(CN2CC(O)NS2(O)O)cc1
InChIInChI=1S/C15H24N2O5S/c1-10(2)11(3)22-15(19)13-6-4-12(5-7-13)8-17-9-14(18)16-23(17,20)21/h4-7,10-11,14,16,18,20-21H,8-9H2,1-3H3
InChIKeyBSXUNRVREMHMRG-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.19
Rot. Bonds5

About 3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate

3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate (PubChem CID 174472129) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate.

Molecular Properties

Compound Name3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
PubChem CID174472129
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
SMILESCC(C)C(C)OC(=O)c1ccc(CN2CC(O)NS2(O)O)cc1
InChIInChI=1S/C15H24N2O5S/c1-10(2)11(3)22-15(19)13-6-4-12(5-7-13)8-17-9-14(18)16-23(17,20)21/h4-7,10-11,14,16,18,20-21H,8-9H2,1-3H3
InChIKeyBSXUNRVREMHMRG-UHFFFAOYSA-N
XLogP2.19
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The IUPAC name of 3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate (CID 174472129) is 3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate.
What is the SMILES notation for 3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The canonical SMILES for 3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate is CC(C)C(C)OC(=O)c1ccc(CN2CC(O)NS2(O)O)cc1.
What is the InChIKey of 3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The InChIKey is BSXUNRVREMHMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-10(2)11(3)22-15(19)13-6-4-12(5-7-13)8-17-9-14(18)16-23(17,20)21/h4-7,10-11,14,16,18,20-21H,8-9H2,1-3H3.
What are the key properties of 3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate has a molecular weight of 344.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate is sourced from PubChem (CID 174472129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).