methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate

C11H13ClN2O3S — CID 45036815

IUPACmethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc(Cl)c(C=O)s2)CC1
InChIInChI=1S/C11H13ClN2O3S/c1-17-10(16)7-2-4-14(5-3-7)11-13-9(12)8(6-15)18-11/h6-7H,2-5H2,1H3
InChIKeyALFXRLGWNCUESD-UHFFFAOYSA-N
MW288.76 g/mol
LogP2.00
Rot. Bonds3

About methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate

methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate (PubChem CID 45036815) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate
PubChem CID45036815
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Namemethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc(Cl)c(C=O)s2)CC1
InChIInChI=1S/C11H13ClN2O3S/c1-17-10(16)7-2-4-14(5-3-7)11-13-9(12)8(6-15)18-11/h6-7H,2-5H2,1H3
InChIKeyALFXRLGWNCUESD-UHFFFAOYSA-N
XLogP2.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 52.00
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 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate (CID 45036815) is methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate is COC(=O)C1CCN(c2nc(Cl)c(C=O)s2)CC1.
What is the InChIKey of methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate?
The InChIKey is ALFXRLGWNCUESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-17-10(16)7-2-4-14(5-3-7)11-13-9(12)8(6-15)18-11/h6-7H,2-5H2,1H3.
What are the key properties of methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate?
methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate has a molecular weight of 288.76 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 45036815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).