(2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

C15H9BrN2O2S — CID 6977776

IUPAC(2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESCC(=O)[C@H](C#N)c1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIInChI=1S/C15H9BrN2O2S/c1-8(19)11(6-17)15-18-12(7-21-15)14-5-9-4-10(16)2-3-13(9)20-14/h2-5,7,11H,1H3/t11-/m0/s1
InChIKeyNXNJEJWQSDSQAU-NSHDSACASA-N
MW361.22 g/mol
LogP4.51
Rot. Bonds3

About (2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

(2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (PubChem CID 6977776) has the molecular formula C15H9BrN2O2S and a molecular weight of 361.22 g/mol. Its IUPAC name is (2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
PubChem CID6977776
Molecular FormulaC15H9BrN2O2S
Molecular Weight361.22 g/mol
Exact Mass359.96
IUPAC Name(2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESCC(=O)[C@H](C#N)c1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIInChI=1S/C15H9BrN2O2S/c1-8(19)11(6-17)15-18-12(7-21-15)14-5-9-4-10(16)2-3-13(9)20-14/h2-5,7,11H,1H3/t11-/m0/s1
InChIKeyNXNJEJWQSDSQAU-NSHDSACASA-N
XLogP4.51
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The IUPAC name of (2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (CID 6977776) is (2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.
What is the SMILES notation for (2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The canonical SMILES for (2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is CC(=O)[C@H](C#N)c1nc(-c2cc3cc(Br)ccc3o2)cs1.
What is the InChIKey of (2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The InChIKey is NXNJEJWQSDSQAU-NSHDSACASA-N. The full InChI is InChI=1S/C15H9BrN2O2S/c1-8(19)11(6-17)15-18-12(7-21-15)14-5-9-4-10(16)2-3-13(9)20-14/h2-5,7,11H,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
(2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile has a molecular weight of 361.22 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(5-bromo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is sourced from PubChem (CID 6977776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).