methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate

C18H18N2O6S2 — CID 161276516

IUPACmethyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
SMILESCOC(=O)CC(=O)C=Cc1nccs1.COC(=O)CC(=O)C=Cc1nccs1
InChIInChI=1S/2C9H9NO3S/c2*1-13-9(12)6-7(11)2-3-8-10-4-5-14-8/h2*2-5H,6H2,1H3
InChIKeyVEMWBMHIBRJLSR-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.58
Rot. Bonds8

About methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate

methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate (PubChem CID 161276516) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
PubChem CID161276516
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Namemethyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
SMILESCOC(=O)CC(=O)C=Cc1nccs1.COC(=O)CC(=O)C=Cc1nccs1
InChIInChI=1S/2C9H9NO3S/c2*1-13-9(12)6-7(11)2-3-8-10-4-5-14-8/h2*2-5H,6H2,1H3
InChIKeyVEMWBMHIBRJLSR-UHFFFAOYSA-N
XLogP2.58
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate?
The IUPAC name of methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate (CID 161276516) is methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate.
What is the SMILES notation for methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate?
The canonical SMILES for methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate is COC(=O)CC(=O)C=Cc1nccs1.COC(=O)CC(=O)C=Cc1nccs1.
What is the InChIKey of methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate?
The InChIKey is VEMWBMHIBRJLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9NO3S/c2*1-13-9(12)6-7(11)2-3-8-10-4-5-14-8/h2*2-5H,6H2,1H3.
What are the key properties of methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate?
methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate has a molecular weight of 422.48 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate is sourced from PubChem (CID 161276516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).