4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide

C7H5N3O3S — CID 170472706

IUPAC4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H5N3O3S/c8-5(11)2-1-3-6-9-4-7(14-6)10(12)13/h4H,2H2,(H2,8,11)
InChIKeyYECANMKWOAGMSR-UHFFFAOYSA-N
MW211.20 g/mol
LogP0.28
Rot. Bonds2

About 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide

4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide (PubChem CID 170472706) has the molecular formula C7H5N3O3S and a molecular weight of 211.20 g/mol. Its IUPAC name is 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide
PubChem CID170472706
Molecular FormulaC7H5N3O3S
Molecular Weight211.20 g/mol
Exact Mass211.01
IUPAC Name4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H5N3O3S/c8-5(11)2-1-3-6-9-4-7(14-6)10(12)13/h4H,2H2,(H2,8,11)
InChIKeyYECANMKWOAGMSR-UHFFFAOYSA-N
XLogP0.28
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide 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

3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
2-hydroxy-3-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 106171071
2-(5-nitro-1,3-thiazol-2-yl)acetic acid
CID 102771968
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
4-pyrimidin-2-ylbut-3-ynamide
CID 170472431
4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide
CID 170472428
4-(2-fluoropyrimidin-5-yl)but-3-ynamide
CID 170472464
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
4-(2-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473463
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide?
The IUPAC name of 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide (CID 170472706) is 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide.
What is the SMILES notation for 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide?
The canonical SMILES for 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide is NC(=O)CC#Cc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide?
The InChIKey is YECANMKWOAGMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3S/c8-5(11)2-1-3-6-9-4-7(14-6)10(12)13/h4H,2H2,(H2,8,11).
What are the key properties of 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide?
4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide has a molecular weight of 211.20 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-1,3-thiazol-2-yl)but-3-ynamide is sourced from PubChem (CID 170472706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).