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

C8H8BrNO2S — CID 66521225

IUPACmethyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(C2CC2)c(Br)s1
InChIInChI=1S/C8H8BrNO2S/c1-12-8(11)7-10-5(4-2-3-4)6(9)13-7/h4H,2-3H2,1H3
InChIKeyRBNZKTFQPSBNCI-UHFFFAOYSA-N
MW262.13 g/mol
LogP2.57
Rot. Bonds2

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

methyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate (PubChem CID 66521225) has the molecular formula C8H8BrNO2S and a molecular weight of 262.13 g/mol. Its IUPAC name is methyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate
PubChem CID66521225
Molecular FormulaC8H8BrNO2S
Molecular Weight262.13 g/mol
Exact Mass260.95
IUPAC Namemethyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(C2CC2)c(Br)s1
InChIInChI=1S/C8H8BrNO2S/c1-12-8(11)7-10-5(4-2-3-4)6(9)13-7/h4H,2-3H2,1H3
InChIKeyRBNZKTFQPSBNCI-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 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate (CID 66521225) is methyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate is COC(=O)c1nc(C2CC2)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate?
The InChIKey is RBNZKTFQPSBNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2S/c1-12-8(11)7-10-5(4-2-3-4)6(9)13-7/h4H,2-3H2,1H3.
What are the key properties of methyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate?
methyl 5-bromo-4-cyclopropyl-1,3-thiazole-2-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 5-bromo-4-cyclopropyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 66521225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).