N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide

C19H15BrN4O5S — CID 19226732

IUPACN-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
SMILESCCc1sc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN4O5S/c1-3-16-17(11-4-6-13(20)7-5-11)21-19(30-16)22-18(25)12-8-14(23(26)27)10(2)15(9-12)24(28)29/h4-9H,3H2,1-2H3,(H,21,22,25)
InChIKeyKCBUIHUXTAYJFO-UHFFFAOYSA-N
MW491.32 g/mol
LogP5.51
Rot. Bonds6

About N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide

N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 19226732) has the molecular formula C19H15BrN4O5S and a molecular weight of 491.32 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
PubChem CID19226732
Molecular FormulaC19H15BrN4O5S
Molecular Weight491.32 g/mol
Exact Mass489.99
IUPAC NameN-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
SMILESCCc1sc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN4O5S/c1-3-16-17(11-4-6-13(20)7-5-11)21-19(30-16)22-18(25)12-8-14(23(26)27)10(2)15(9-12)24(28)29/h4-9H,3H2,1-2H3,(H,21,22,25)
InChIKeyKCBUIHUXTAYJFO-UHFFFAOYSA-N
XLogP5.51
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.32
LogP ≤ 55.51
H-Bond Donors ≤ 51
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-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 19226447
N-[4-(4-bromophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1282398
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide
CID 4189184
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 19226508
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(3,5-dimethylphenoxy)acetamide
CID 19227728
ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-2,2-diphenylacetamide
CID 19226363
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide
CID 19211561
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 53269109
2-(4-bromophenyl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 5227913
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19229469
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 19214372

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide (CID 19226732) is N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide is CCc1sc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)nc1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is KCBUIHUXTAYJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O5S/c1-3-16-17(11-4-6-13(20)7-5-11)21-19(30-16)22-18(25)12-8-14(23(26)27)10(2)15(9-12)24(28)29/h4-9H,3H2,1-2H3,(H,21,22,25).
What are the key properties of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 491.32 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 19226732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).