1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide

C14H18BrN3OS — CID 44827897

IUPAC1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
SMILESBr.CC(=O)c1sc(Nc2ccc(N(C)C)cc2)nc1C
InChIInChI=1S/C14H17N3OS.BrH/c1-9-13(10(2)18)19-14(15-9)16-11-5-7-12(8-6-11)17(3)4;/h5-8H,1-4H3,(H,15,16);1H
InChIKeyNWFBMYOQVGZFOS-UHFFFAOYSA-N
MW356.29 g/mol
LogP4.04
Rot. Bonds4

About 1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide

1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide (PubChem CID 44827897) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
PubChem CID44827897
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
SMILESBr.CC(=O)c1sc(Nc2ccc(N(C)C)cc2)nc1C
InChIInChI=1S/C14H17N3OS.BrH/c1-9-13(10(2)18)19-14(15-9)16-11-5-7-12(8-6-11)17(3)4;/h5-8H,1-4H3,(H,15,16);1H
InChIKeyNWFBMYOQVGZFOS-UHFFFAOYSA-N
XLogP4.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
The IUPAC name of 1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide (CID 44827897) is 1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
The canonical SMILES for 1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide is Br.CC(=O)c1sc(Nc2ccc(N(C)C)cc2)nc1C.
What is the InChIKey of 1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
The InChIKey is NWFBMYOQVGZFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS.BrH/c1-9-13(10(2)18)19-14(15-9)16-11-5-7-12(8-6-11)17(3)4;/h5-8H,1-4H3,(H,15,16);1H.
What are the key properties of 1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide has a molecular weight of 356.29 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide is sourced from PubChem (CID 44827897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).