N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide

C13H12IN3O3S — CID 103709179

IUPACN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide
SMILESCCc1cnc(CNC(=O)c2cc([N+](=O)[O-])ccc2I)s1
InChIInChI=1S/C13H12IN3O3S/c1-2-9-6-15-12(21-9)7-16-13(18)10-5-8(17(19)20)3-4-11(10)14/h3-6H,2,7H2,1H3,(H,16,18)
InChIKeySHMQCZWIQWPFLR-UHFFFAOYSA-N
MW417.23 g/mol
LogP3.15
Rot. Bonds5

About N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide (PubChem CID 103709179) has the molecular formula C13H12IN3O3S and a molecular weight of 417.23 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide
PubChem CID103709179
Molecular FormulaC13H12IN3O3S
Molecular Weight417.23 g/mol
Exact Mass416.96
IUPAC NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide
SMILESCCc1cnc(CNC(=O)c2cc([N+](=O)[O-])ccc2I)s1
InChIInChI=1S/C13H12IN3O3S/c1-2-9-6-15-12(21-9)7-16-13(18)10-5-8(17(19)20)3-4-11(10)14/h3-6H,2,7H2,1H3,(H,16,18)
InChIKeySHMQCZWIQWPFLR-UHFFFAOYSA-N
XLogP3.15
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 103701893
2,5-dibromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]thiophene-3-carboxamide
CID 103709212
2-bromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 103709233
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803639
2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 104579241
5-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685818
N-[(2-chlorophenyl)methyl]-2-iodo-5-nitrobenzamide
CID 38898126
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 43317557
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
2-bromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-5-methoxybenzamide
CID 103709214
2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
CID 113251845

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide?
The IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide (CID 103709179) is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide is CCc1cnc(CNC(=O)c2cc([N+](=O)[O-])ccc2I)s1.
What is the InChIKey of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide?
The InChIKey is SHMQCZWIQWPFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O3S/c1-2-9-6-15-12(21-9)7-16-13(18)10-5-8(17(19)20)3-4-11(10)14/h3-6H,2,7H2,1H3,(H,16,18).
What are the key properties of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide?
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide has a molecular weight of 417.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 103709179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).