methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate

C13H10BrNO2S — CID 58456378

IUPACmethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)c1ncc(Br)s1
InChIInChI=1S/C13H10BrNO2S/c1-8(12-15-7-11(14)18-12)9-3-5-10(6-4-9)13(16)17-2/h3-7H,1H2,2H3
InChIKeyASKDALSMTOHZKP-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.75
Rot. Bonds3

About methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate

methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate (PubChem CID 58456378) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate
PubChem CID58456378
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Namemethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)c1ncc(Br)s1
InChIInChI=1S/C13H10BrNO2S/c1-8(12-15-7-11(14)18-12)9-3-5-10(6-4-9)13(16)17-2/h3-7H,1H2,2H3
InChIKeyASKDALSMTOHZKP-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 170556001
methyl 3-methoxyisoquinoline-7-carboxylate
CID 126676671
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate
CID 126697356
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
methyl 2-bromothieno[3,2-b]pyridine-6-carboxylate
CID 117275214
methyl 3-bromoquinoline-7-carboxylate
CID 117100290
ethene;4-methoxycarbonylbenzenecarboperoxoic acid
CID 87669855
methyl 4-(5-bromo-4-methoxypyrimidin-2-yl)oxybenzoate
CID 106999530
methyl 4-bromocinnoline-6-carboxylate
CID 122457701
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate (CID 58456378) is methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate is C=C(c1ccc(C(=O)OC)cc1)c1ncc(Br)s1.
What is the InChIKey of methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate?
The InChIKey is ASKDALSMTOHZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c1-8(12-15-7-11(14)18-12)9-3-5-10(6-4-9)13(16)17-2/h3-7H,1H2,2H3.
What are the key properties of methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate?
methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate has a molecular weight of 324.20 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]benzoate is sourced from PubChem (CID 58456378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).