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

C11H15NO2S — CID 134962803

IUPACmethyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate
SMILESC=C[C@H](c1cncs1)C(C)(C)C(=O)OC
InChIInChI=1S/C11H15NO2S/c1-5-8(9-6-12-7-15-9)11(2,3)10(13)14-4/h5-8H,1H2,2-4H3/t8-/m1/s1
InChIKeyVQXGPCPVHPIWBI-MRVPVSSYSA-N
MW225.31 g/mol
LogP2.61
Rot. Bonds4

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

methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate (PubChem CID 134962803) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate
PubChem CID134962803
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate
SMILESC=C[C@H](c1cncs1)C(C)(C)C(=O)OC
InChIInChI=1S/C11H15NO2S/c1-5-8(9-6-12-7-15-9)11(2,3)10(13)14-4/h5-8H,1H2,2-4H3/t8-/m1/s1
InChIKeyVQXGPCPVHPIWBI-MRVPVSSYSA-N
XLogP2.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate?
The IUPAC name of methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate (CID 134962803) is methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate.
What is the SMILES notation for methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate?
The canonical SMILES for methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate is C=C[C@H](c1cncs1)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate?
The InChIKey is VQXGPCPVHPIWBI-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-5-8(9-6-12-7-15-9)11(2,3)10(13)14-4/h5-8H,1H2,2-4H3/t8-/m1/s1.
What are the key properties of methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate?
methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate has a molecular weight of 225.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate is sourced from PubChem (CID 134962803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).