2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide

C13H12IN3O3S — CID 104579241

IUPAC2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
SMILESCC(CNC(=O)c1cc([N+](=O)[O-])ccc1I)c1nccs1
InChIInChI=1S/C13H12IN3O3S/c1-8(13-15-4-5-21-13)7-16-12(18)10-6-9(17(19)20)2-3-11(10)14/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyPOUMMXRYPZIJNS-UHFFFAOYSA-N
MW417.23 g/mol
LogP3.19
Rot. Bonds5

About 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide

2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide (PubChem CID 104579241) has the molecular formula C13H12IN3O3S and a molecular weight of 417.23 g/mol. Its IUPAC name is 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide.

Molecular Properties

Compound Name2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
PubChem CID104579241
Molecular FormulaC13H12IN3O3S
Molecular Weight417.23 g/mol
Exact Mass416.96
IUPAC Name2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
SMILESCC(CNC(=O)c1cc([N+](=O)[O-])ccc1I)c1nccs1
InChIInChI=1S/C13H12IN3O3S/c1-8(13-15-4-5-21-13)7-16-12(18)10-6-9(17(19)20)2-3-11(10)14/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyPOUMMXRYPZIJNS-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide 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

1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea
CID 86804078
2-hydroxy-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 113428975
5-nitro-N-[(2R)-2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 124680383
5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 113428773
N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104585029
2-fluoro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 113428973
3-hydroxy-2-methyl-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 104583096
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 103709179
3-chloro-N-[2-(1,3-thiazol-2-yl)propyl]pyridine-4-carboxamide
CID 104578800
2-methyl-N-[2-(1,3-thiazol-2-yl)propyl]propanamide
CID 104578837
2-(methylamino)-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60972399
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide?
The IUPAC name of 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide (CID 104579241) is 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide.
What is the SMILES notation for 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide?
The canonical SMILES for 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide is CC(CNC(=O)c1cc([N+](=O)[O-])ccc1I)c1nccs1.
What is the InChIKey of 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide?
The InChIKey is POUMMXRYPZIJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O3S/c1-8(13-15-4-5-21-13)7-16-12(18)10-6-9(17(19)20)2-3-11(10)14/h2-6,8H,7H2,1H3,(H,16,18).
What are the key properties of 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide?
2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide has a molecular weight of 417.23 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide is sourced from PubChem (CID 104579241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).