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

C21H28N2O5S — CID 174472081

IUPAC(4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
SMILESCCCCc1ccc(COC(=O)c2ccc(CN3CC(O)NS3(O)O)cc2)cc1
InChIInChI=1S/C21H28N2O5S/c1-2-3-4-16-5-7-18(8-6-16)15-28-21(25)19-11-9-17(10-12-19)13-23-14-20(24)22-29(23,26)27/h5-12,20,22,24,26-27H,2-4,13-15H2,1H3
InChIKeyDLROHVYSYHDNIB-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.69
Rot. Bonds8

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

(4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate (PubChem CID 174472081) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is (4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate.

Molecular Properties

Compound Name(4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
PubChem CID174472081
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name(4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
SMILESCCCCc1ccc(COC(=O)c2ccc(CN3CC(O)NS3(O)O)cc2)cc1
InChIInChI=1S/C21H28N2O5S/c1-2-3-4-16-5-7-18(8-6-16)15-28-21(25)19-11-9-17(10-12-19)13-23-14-20(24)22-29(23,26)27/h5-12,20,22,24,26-27H,2-4,13-15H2,1H3
InChIKeyDLROHVYSYHDNIB-UHFFFAOYSA-N
XLogP3.69
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The IUPAC name of (4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate (CID 174472081) is (4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate.
What is the SMILES notation for (4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The canonical SMILES for (4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate is CCCCc1ccc(COC(=O)c2ccc(CN3CC(O)NS3(O)O)cc2)cc1.
What is the InChIKey of (4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The InChIKey is DLROHVYSYHDNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-2-3-4-16-5-7-18(8-6-16)15-28-21(25)19-11-9-17(10-12-19)13-23-14-20(24)22-29(23,26)27/h5-12,20,22,24,26-27H,2-4,13-15H2,1H3.
What are the key properties of (4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
(4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate has a molecular weight of 420.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate is sourced from PubChem (CID 174472081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).