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

C9H11NO2S — CID 86586335

IUPACmethyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1sc(C)nc1C
InChIInChI=1S/C9H11NO2S/c1-6-8(13-7(2)10-6)4-5-9(11)12-3/h4-5H,1-3H3
InChIKeyMFWRJQPRNATOTI-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.95
Rot. Bonds2

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

methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate (PubChem CID 86586335) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
PubChem CID86586335
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1sc(C)nc1C
InChIInChI=1S/C9H11NO2S/c1-6-8(13-7(2)10-6)4-5-9(11)12-3/h4-5H,1-3H3
InChIKeyMFWRJQPRNATOTI-UHFFFAOYSA-N
XLogP1.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate (CID 86586335) is methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate is COC(=O)C=Cc1sc(C)nc1C.
What is the InChIKey of methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?
The InChIKey is MFWRJQPRNATOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6-8(13-7(2)10-6)4-5-9(11)12-3/h4-5H,1-3H3.
What are the key properties of methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?
methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate has a molecular weight of 197.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 86586335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).