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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Related Compounds

methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate
CID 169483521
methyl 2-[(E)-2-thiophen-2-ylethenyl]-1,3-thiazole-5-carboxylate
CID 122136157
2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid
CID 170476297
ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate
CID 170796541
methyl 6-(3-chloroprop-1-enyl)pyridine-3-carboxylate
CID 169477730
methyl 2-[2-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 71859102
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 169467907
(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
CID 95156840
methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate
CID 119051361
methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate
CID 170500293
methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 170806406
methyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103773

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).