methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate

C18H18N2O4S — CID 57496021

IUPACmethyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cc(C=O)cc(C(=O)N2CCCC2c2nc(C)cs2)c1
InChIInChI=1S/C18H18N2O4S/c1-11-10-25-16(19-11)15-4-3-5-20(15)17(22)13-6-12(9-21)7-14(8-13)18(23)24-2/h6-10,15H,3-5H2,1-2H3
InChIKeyZAQHQWGDQFIYGS-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.03
Rot. Bonds4

About methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate

methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate (PubChem CID 57496021) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate
PubChem CID57496021
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cc(C=O)cc(C(=O)N2CCCC2c2nc(C)cs2)c1
InChIInChI=1S/C18H18N2O4S/c1-11-10-25-16(19-11)15-4-3-5-20(15)17(22)13-6-12(9-21)7-14(8-13)18(23)24-2/h6-10,15H,3-5H2,1-2H3
InChIKeyZAQHQWGDQFIYGS-UHFFFAOYSA-N
XLogP3.03
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.03
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 methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate (CID 57496021) is methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate is COC(=O)c1cc(C=O)cc(C(=O)N2CCCC2c2nc(C)cs2)c1.
What is the InChIKey of methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate?
The InChIKey is ZAQHQWGDQFIYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11-10-25-16(19-11)15-4-3-5-20(15)17(22)13-6-12(9-21)7-14(8-13)18(23)24-2/h6-10,15H,3-5H2,1-2H3.
What are the key properties of methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate?
methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate has a molecular weight of 358.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 57496021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).