(2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate

C11H9BrN2O2S — CID 57380208

IUPAC(2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate
SMILESNc1nc(COC(=O)c2ccc(Br)cc2)cs1
InChIInChI=1S/C11H9BrN2O2S/c12-8-3-1-7(2-4-8)10(15)16-5-9-6-17-11(13)14-9/h1-4,6H,5H2,(H2,13,14)
InChIKeyLUVVXCOGKMRBTQ-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.84
Rot. Bonds3

About (2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate

(2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate (PubChem CID 57380208) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate
PubChem CID57380208
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name(2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate
SMILESNc1nc(COC(=O)c2ccc(Br)cc2)cs1
InChIInChI=1S/C11H9BrN2O2S/c12-8-3-1-7(2-4-8)10(15)16-5-9-6-17-11(13)14-9/h1-4,6H,5H2,(H2,13,14)
InChIKeyLUVVXCOGKMRBTQ-UHFFFAOYSA-N
XLogP2.84
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate (CID 57380208) is (2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate is Nc1nc(COC(=O)c2ccc(Br)cc2)cs1.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate?
The InChIKey is LUVVXCOGKMRBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-8-3-1-7(2-4-8)10(15)16-5-9-6-17-11(13)14-9/h1-4,6H,5H2,(H2,13,14).
What are the key properties of (2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate?
(2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate has a molecular weight of 313.18 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-4-yl)methyl 4-bromobenzoate is sourced from PubChem (CID 57380208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).