[4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone

C18H16BrN3OS — CID 46285782

IUPAC[4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3cccc(Br)c3)nc2N)c(C)c1
InChIInChI=1S/C18H16BrN3OS/c1-10-6-7-14(11(2)8-10)15(23)16-17(20)22-18(24-16)21-13-5-3-4-12(19)9-13/h3-9H,20H2,1-2H3,(H,21,22)
InChIKeyXWOJALSFYDAVRW-UHFFFAOYSA-N
MW402.32 g/mol
LogP5.08
Rot. Bonds4

About [4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone

[4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 46285782) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is [4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone
PubChem CID46285782
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name[4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3cccc(Br)c3)nc2N)c(C)c1
InChIInChI=1S/C18H16BrN3OS/c1-10-6-7-14(11(2)8-10)15(23)16-17(20)22-18(24-16)21-13-5-3-4-12(19)9-13/h3-9H,20H2,1-2H3,(H,21,22)
InChIKeyXWOJALSFYDAVRW-UHFFFAOYSA-N
XLogP5.08
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 46285896
1-[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 46285576
[4-amino-2-(4-methylanilino)-1,3-thiazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 46285574
[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
CID 46285835
[4-amino-2-(3,5-dimethylanilino)-1,3-thiazol-5-yl]-(2-chlorophenyl)methanone
CID 46285711
[4-amino-2-(2-methoxy-5-methylanilino)-1,3-thiazol-5-yl]-(2,4,5-trimethylphenyl)methanone
CID 46285749
[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
CID 46285848
[4-amino-2-(3-methoxyanilino)-1,3-thiazol-5-yl]-(2-fluorophenyl)methanone
CID 50761488
ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761349
ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate
CID 107377026
methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate
CID 20590571
[4-amino-2-(2,6-dimethylanilino)-1,3-thiazol-5-yl]-(2-chlorophenyl)methanone
CID 46285676

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone (CID 46285782) is [4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)c2sc(Nc3cccc(Br)c3)nc2N)c(C)c1.
What is the InChIKey of [4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is XWOJALSFYDAVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-10-6-7-14(11(2)8-10)15(23)16-17(20)22-18(24-16)21-13-5-3-4-12(19)9-13/h3-9H,20H2,1-2H3,(H,21,22).
What are the key properties of [4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone?
[4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 402.32 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 46285782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).