N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide

C8H4ClN3O3S2 — CID 46891395

IUPACN-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nc(Cl)c([N+](=O)[O-])s1)c1cccs1
InChIInChI=1S/C8H4ClN3O3S2/c9-5-7(12(14)15)17-8(10-5)11-6(13)4-2-1-3-16-4/h1-3H,(H,10,11,13)
InChIKeyZPTYJMSUNNGOPL-UHFFFAOYSA-N
MW289.73 g/mol
LogP3.02
Rot. Bonds3

About N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide

N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide (PubChem CID 46891395) has the molecular formula C8H4ClN3O3S2 and a molecular weight of 289.73 g/mol. Its IUPAC name is N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide
PubChem CID46891395
Molecular FormulaC8H4ClN3O3S2
Molecular Weight289.73 g/mol
Exact Mass288.94
IUPAC NameN-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nc(Cl)c([N+](=O)[O-])s1)c1cccs1
InChIInChI=1S/C8H4ClN3O3S2/c9-5-7(12(14)15)17-8(10-5)11-6(13)4-2-1-3-16-4/h1-3H,(H,10,11,13)
InChIKeyZPTYJMSUNNGOPL-UHFFFAOYSA-N
XLogP3.02
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 53.02
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide (CID 46891395) is N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide is O=C(Nc1nc(Cl)c([N+](=O)[O-])s1)c1cccs1.
What is the InChIKey of N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is ZPTYJMSUNNGOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O3S2/c9-5-7(12(14)15)17-8(10-5)11-6(13)4-2-1-3-16-4/h1-3H,(H,10,11,13).
What are the key properties of N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide?
N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 289.73 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 46891395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).