4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid

C14H15BrN2O2S — CID 1224966

IUPAC4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C14H15BrN2O2S/c1-17(8-2-3-13(18)19)14-16-12(9-20-14)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,19)
InChIKeyVJTYPHOPRVYWNE-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.87
Rot. Bonds6

About 4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid

4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid (PubChem CID 1224966) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid
PubChem CID1224966
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C14H15BrN2O2S/c1-17(8-2-3-13(18)19)14-16-12(9-20-14)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,19)
InChIKeyVJTYPHOPRVYWNE-UHFFFAOYSA-N
XLogP3.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid?
The IUPAC name of 4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid (CID 1224966) is 4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid is CN(CCCC(=O)O)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid?
The InChIKey is VJTYPHOPRVYWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-17(8-2-3-13(18)19)14-16-12(9-20-14)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid?
4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid has a molecular weight of 355.26 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid is sourced from PubChem (CID 1224966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).