N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide

C18H13BrN4O4S — CID 1468154

IUPACN-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H13BrN4O4S/c1-10-15(17(25)21-13-6-4-12(19)5-7-13)28-18(20-10)22-16(24)11-2-8-14(9-3-11)23(26)27/h2-9H,1H3,(H,21,25)(H,20,22,24)
InChIKeyMXDJJOPUKUJFOY-UHFFFAOYSA-N
MW461.30 g/mol
LogP4.63
Rot. Bonds5

About N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide

N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide (PubChem CID 1468154) has the molecular formula C18H13BrN4O4S and a molecular weight of 461.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
PubChem CID1468154
Molecular FormulaC18H13BrN4O4S
Molecular Weight461.30 g/mol
Exact Mass459.98
IUPAC NameN-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H13BrN4O4S/c1-10-15(17(25)21-13-6-4-12(19)5-7-13)28-18(20-10)22-16(24)11-2-8-14(9-3-11)23(26)27/h2-9H,1H3,(H,21,25)(H,20,22,24)
InChIKeyMXDJJOPUKUJFOY-UHFFFAOYSA-N
XLogP4.63
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
CID 1468297
2-[(4-bromobenzoyl)amino]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 1468187
4-methyl-2-[[4-(methylamino)benzoyl]amino]-N-phenyl-1,3-thiazole-5-carboxamide
CID 144822340
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 139201996
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-[4-(4-bromophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1282398
N-(4-chlorophenyl)-4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxamide
CID 1468155
2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine
CID 172724001
N-(3-bromo-5-methylphenyl)-4-nitrobenzamide
CID 104938740
N-(4-bromophenyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944549
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 5457889

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide (CID 1468154) is N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide?
The InChIKey is MXDJJOPUKUJFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O4S/c1-10-15(17(25)21-13-6-4-12(19)5-7-13)28-18(20-10)22-16(24)11-2-8-14(9-3-11)23(26)27/h2-9H,1H3,(H,21,25)(H,20,22,24).
What are the key properties of N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide?
N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide has a molecular weight of 461.30 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1468154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).