2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide

C13H22N2O2S2 — CID 21391843

IUPAC2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide
SMILESCCS(=O)c1ncc(C(=O)NCCCCC(C)C)s1
InChIInChI=1S/C13H22N2O2S2/c1-4-19(17)13-15-9-11(18-13)12(16)14-8-6-5-7-10(2)3/h9-10H,4-8H2,1-3H3,(H,14,16)
InChIKeyWWFKSPGFCVALMD-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.83
Rot. Bonds8

About 2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide

2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide (PubChem CID 21391843) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide
PubChem CID21391843
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide
SMILESCCS(=O)c1ncc(C(=O)NCCCCC(C)C)s1
InChIInChI=1S/C13H22N2O2S2/c1-4-19(17)13-15-9-11(18-13)12(16)14-8-6-5-7-10(2)3/h9-10H,4-8H2,1-3H3,(H,14,16)
InChIKeyWWFKSPGFCVALMD-UHFFFAOYSA-N
XLogP2.83
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide (CID 21391843) is 2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide is CCS(=O)c1ncc(C(=O)NCCCCC(C)C)s1.
What is the InChIKey of 2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WWFKSPGFCVALMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-4-19(17)13-15-9-11(18-13)12(16)14-8-6-5-7-10(2)3/h9-10H,4-8H2,1-3H3,(H,14,16).
What are the key properties of 2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide?
2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide has a molecular weight of 302.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-(5-methylhexyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 21391843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).