N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide

C10H9N3O3S2 — CID 4596978

IUPACN-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1
InChIInChI=1S/C10H9N3O3S2/c1-2-9(14)12-10-11-7(5-18-10)8-3-6(4-17-8)13(15)16/h3-5H,2H2,1H3,(H,11,12,14)
InChIKeyTXPLSTSXEUOSGO-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.13
Rot. Bonds4

About N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide

N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 4596978) has the molecular formula C10H9N3O3S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide
PubChem CID4596978
Molecular FormulaC10H9N3O3S2
Molecular Weight283.33 g/mol
Exact Mass283.01
IUPAC NameN-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1
InChIInChI=1S/C10H9N3O3S2/c1-2-9(14)12-10-11-7(5-18-10)8-3-6(4-17-8)13(15)16/h3-5H,2H2,1H3,(H,11,12,14)
InChIKeyTXPLSTSXEUOSGO-UHFFFAOYSA-N
XLogP3.13
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
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'}

Analyze N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide (CID 4596978) is N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide is CCC(=O)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1.
What is the InChIKey of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is TXPLSTSXEUOSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S2/c1-2-9(14)12-10-11-7(5-18-10)8-3-6(4-17-8)13(15)16/h3-5H,2H2,1H3,(H,11,12,14).
What are the key properties of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide?
N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 283.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 4596978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).