2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide

C13H20N2O3S2 — CID 21391839

IUPAC2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide
SMILESC/C=C/CCCCNC(=O)c1cnc(S(=O)(=O)CC)s1
InChIInChI=1S/C13H20N2O3S2/c1-3-5-6-7-8-9-14-12(16)11-10-15-13(19-11)20(17,18)4-2/h3,5,10H,4,6-9H2,1-2H3,(H,14,16)/b5-3+
InChIKeyUEGVNTUXFOYVEE-HWKANZROSA-N
MW316.45 g/mol
LogP2.41
Rot. Bonds8

About 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide

2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide (PubChem CID 21391839) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide
PubChem CID21391839
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide
SMILESC/C=C/CCCCNC(=O)c1cnc(S(=O)(=O)CC)s1
InChIInChI=1S/C13H20N2O3S2/c1-3-5-6-7-8-9-14-12(16)11-10-15-13(19-11)20(17,18)4-2/h3,5,10H,4,6-9H2,1-2H3,(H,14,16)/b5-3+
InChIKeyUEGVNTUXFOYVEE-HWKANZROSA-N
XLogP2.41
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide 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 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide (CID 21391839) is 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide is C/C=C/CCCCNC(=O)c1cnc(S(=O)(=O)CC)s1.
What is the InChIKey of 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide?
The InChIKey is UEGVNTUXFOYVEE-HWKANZROSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-3-5-6-7-8-9-14-12(16)11-10-15-13(19-11)20(17,18)4-2/h3,5,10H,4,6-9H2,1-2H3,(H,14,16)/b5-3+.
What are the key properties of 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide?
2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[(E)-hept-5-enyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 21391839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).