methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate

C12H15ClN2O3S — CID 133390548

IUPACmethyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCC2=CCOCC2)nc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-17-11(16)9-10(13)15-12(19-9)14-5-2-8-3-6-18-7-4-8/h3H,2,4-7H2,1H3,(H,14,15)
InChIKeyUOTDTIBNZXUYMM-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.73
Rot. Bonds5

About methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 133390548) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID133390548
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Namemethyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCC2=CCOCC2)nc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-17-11(16)9-10(13)15-12(19-9)14-5-2-8-3-6-18-7-4-8/h3H,2,4-7H2,1H3,(H,14,15)
InChIKeyUOTDTIBNZXUYMM-UHFFFAOYSA-N
XLogP2.73
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate (CID 133390548) is methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCC2=CCOCC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is UOTDTIBNZXUYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-17-11(16)9-10(13)15-12(19-9)14-5-2-8-3-6-18-7-4-8/h3H,2,4-7H2,1H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 302.78 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133390548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).