methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate

C8H8BrNO2S — CID 90048468

IUPACmethyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1C1CC1
InChIInChI=1S/C8H8BrNO2S/c1-12-7(11)5-6(4-2-3-4)13-8(9)10-5/h4H,2-3H2,1H3
InChIKeyGEGKZGQVEAOFTB-UHFFFAOYSA-N
MW262.13 g/mol
LogP2.57
Rot. Bonds2

About methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate

methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate (PubChem CID 90048468) has the molecular formula C8H8BrNO2S and a molecular weight of 262.13 g/mol. Its IUPAC name is methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate
PubChem CID90048468
Molecular FormulaC8H8BrNO2S
Molecular Weight262.13 g/mol
Exact Mass260.95
IUPAC Namemethyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1C1CC1
InChIInChI=1S/C8H8BrNO2S/c1-12-7(11)5-6(4-2-3-4)13-8(9)10-5/h4H,2-3H2,1H3
InChIKeyGEGKZGQVEAOFTB-UHFFFAOYSA-N
XLogP2.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate (CID 90048468) is methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Br)sc1C1CC1.
What is the InChIKey of methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate?
The InChIKey is GEGKZGQVEAOFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2S/c1-12-7(11)5-6(4-2-3-4)13-8(9)10-5/h4H,2-3H2,1H3.
What are the key properties of methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate has a molecular weight of 262.13 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90048468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).