[4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone

C17H14BrN3O2S — CID 50761442

IUPAC[4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
SMILESCOc1ccccc1Nc1nc(N)c(C(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C17H14BrN3O2S/c1-23-13-8-3-2-7-12(13)20-17-21-16(19)15(24-17)14(22)10-5-4-6-11(18)9-10/h2-9H,19H2,1H3,(H,20,21)
InChIKeyQIFQRYKEUAGXOX-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.47
Rot. Bonds5

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

[4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone (PubChem CID 50761442) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is [4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
PubChem CID50761442
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name[4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
SMILESCOc1ccccc1Nc1nc(N)c(C(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C17H14BrN3O2S/c1-23-13-8-3-2-7-12(13)20-17-21-16(19)15(24-17)14(22)10-5-4-6-11(18)9-10/h2-9H,19H2,1H3,(H,20,21)
InChIKeyQIFQRYKEUAGXOX-UHFFFAOYSA-N
XLogP4.47
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
The IUPAC name of [4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone (CID 50761442) is [4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone.
What is the SMILES notation for [4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
The canonical SMILES for [4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone is COc1ccccc1Nc1nc(N)c(C(=O)c2cccc(Br)c2)s1.
What is the InChIKey of [4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
The InChIKey is QIFQRYKEUAGXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-23-13-8-3-2-7-12(13)20-17-21-16(19)15(24-17)14(22)10-5-4-6-11(18)9-10/h2-9H,19H2,1H3,(H,20,21).
What are the key properties of [4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
[4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone has a molecular weight of 404.29 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone is sourced from PubChem (CID 50761442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).