2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine

C19H19BrN4O4S — CID 172724001

IUPAC2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine
SMILESC[C@@H](N)c1ccc([N+](=O)[O-])cc1.Cc1nc(Nc2ccc(Br)cc2)sc1C(=O)O
InChIInChI=1S/C11H9BrN2O2S.C8H10N2O2/c1-6-9(10(15)16)17-11(13-6)14-8-4-2-7(12)3-5-8;1-6(9)7-2-4-8(5-3-7)10(11)12/h2-5H,1H3,(H,13,14)(H,15,16);2-6H,9H2,1H3/t;6-/m.1/s1
InChIKeyGWYHOYDNMRGENO-FCXZQVPUSA-N
MW479.36 g/mol
LogP5.27
Rot. Bonds5

About 2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine

2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine (PubChem CID 172724001) has the molecular formula C19H19BrN4O4S and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine
PubChem CID172724001
Molecular FormulaC19H19BrN4O4S
Molecular Weight479.36 g/mol
Exact Mass478.03
IUPAC Name2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine
SMILESC[C@@H](N)c1ccc([N+](=O)[O-])cc1.Cc1nc(Nc2ccc(Br)cc2)sc1C(=O)O
InChIInChI=1S/C11H9BrN2O2S.C8H10N2O2/c1-6-9(10(15)16)17-11(13-6)14-8-4-2-7(12)3-5-8;1-6(9)7-2-4-8(5-3-7)10(11)12/h2-5H,1H3,(H,13,14)(H,15,16);2-6H,9H2,1H3/t;6-/m.1/s1
InChIKeyGWYHOYDNMRGENO-FCXZQVPUSA-N
XLogP5.27
TPSA131.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
CID 1468154
4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
CID 80569518
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107794681
4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
CID 75176671
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 139201996
2-anilino-N'-(2,4-dinitrophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 3837233
2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30142383
bis(2-anilino-4-methyl-1,3-thiazol-5-yl)methanone
CID 87664196
4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 23791669
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106347379
1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
CID 61340372

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine?
The IUPAC name of 2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine (CID 172724001) is 2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for 2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for 2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine is C[C@@H](N)c1ccc([N+](=O)[O-])cc1.Cc1nc(Nc2ccc(Br)cc2)sc1C(=O)O.
What is the InChIKey of 2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine?
The InChIKey is GWYHOYDNMRGENO-FCXZQVPUSA-N. The full InChI is InChI=1S/C11H9BrN2O2S.C8H10N2O2/c1-6-9(10(15)16)17-11(13-6)14-8-4-2-7(12)3-5-8;1-6(9)7-2-4-8(5-3-7)10(11)12/h2-5H,1H3,(H,13,14)(H,15,16);2-6H,9H2,1H3/t;6-/m.1/s1.
What are the key properties of 2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine?
2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine has a molecular weight of 479.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 172724001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).