methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate

C8H8ClNO2S — CID 169477395

IUPACmethyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C=CCCl)s1
InChIInChI=1S/C8H8ClNO2S/c1-12-8(11)6-5-10-7(13-6)3-2-4-9/h2-3,5H,4H2,1H3
InChIKeyOYLBNOUPBQZHHA-UHFFFAOYSA-N
MW217.68 g/mol
LogP2.18
Rot. Bonds3

About methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate

methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate (PubChem CID 169477395) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
PubChem CID169477395
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Namemethyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C=CCCl)s1
InChIInChI=1S/C8H8ClNO2S/c1-12-8(11)6-5-10-7(13-6)3-2-4-9/h2-3,5H,4H2,1H3
InChIKeyOYLBNOUPBQZHHA-UHFFFAOYSA-N
XLogP2.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate (CID 169477395) is methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C=CCCl)s1.
What is the InChIKey of methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate?
The InChIKey is OYLBNOUPBQZHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-12-8(11)6-5-10-7(13-6)3-2-4-9/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate?
methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate has a molecular weight of 217.68 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 169477395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).