benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate

C16H18N2O4S2 — CID 6481655

IUPACbenzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate
SMILESO=CC1CSCN1C(=O)C1CSCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H18N2O4S2/c19-6-13-8-23-10-17(13)15(20)14-9-24-11-18(14)16(21)22-7-12-4-2-1-3-5-12/h1-6,13-14H,7-11H2
InChIKeyPXOOURXXVOQWQK-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.80
Rot. Bonds4

About benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate

benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 6481655) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate
PubChem CID6481655
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Namebenzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate
SMILESO=CC1CSCN1C(=O)C1CSCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H18N2O4S2/c19-6-13-8-23-10-17(13)15(20)14-9-24-11-18(14)16(21)22-7-12-4-2-1-3-5-12/h1-6,13-14H,7-11H2
InChIKeyPXOOURXXVOQWQK-UHFFFAOYSA-N
XLogP1.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate (CID 6481655) is benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate is O=CC1CSCN1C(=O)C1CSCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate?
The InChIKey is PXOOURXXVOQWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c19-6-13-8-23-10-17(13)15(20)14-9-24-11-18(14)16(21)22-7-12-4-2-1-3-5-12/h1-6,13-14H,7-11H2.
What are the key properties of benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate?
benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 6481655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).