methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate

C9H10ClNO2S — CID 170499206

IUPACmethyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C=CCCCl)n1
InChIInChI=1S/C9H10ClNO2S/c1-13-9(12)7-6-14-8(11-7)4-2-3-5-10/h2,4,6H,3,5H2,1H3
InChIKeyBSGYSTKOKTWCRF-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate

methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate (PubChem CID 170499206) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate
PubChem CID170499206
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Namemethyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C=CCCCl)n1
InChIInChI=1S/C9H10ClNO2S/c1-13-9(12)7-6-14-8(11-7)4-2-3-5-10/h2,4,6H,3,5H2,1H3
InChIKeyBSGYSTKOKTWCRF-UHFFFAOYSA-N
XLogP2.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.57
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-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate
CID 169457270
methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate
CID 170796197
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
CID 84770279
4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde
CID 170498657
methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate
CID 170499480
methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
methyl 2-[2-(methanesulfonamido)ethylamino]-1,3-thiazole-4-carboxylate
CID 115423580
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate
CID 170806407

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate (CID 170499206) is methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C=CCCCl)n1.
What is the InChIKey of methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate?
The InChIKey is BSGYSTKOKTWCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-13-9(12)7-6-14-8(11-7)4-2-3-5-10/h2,4,6H,3,5H2,1H3.
What are the key properties of methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate?
methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate has a molecular weight of 231.70 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170499206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).