N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

C20H22N2OS2 — CID 23875611

IUPACN-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCCc1ccc(/N=c2\scc(-c3cccs3)n2CC2CCCO2)cc1
InChIInChI=1S/C20H22N2OS2/c1-2-15-7-9-16(10-8-15)21-20-22(13-17-5-3-11-23-17)18(14-25-20)19-6-4-12-24-19/h4,6-10,12,14,17H,2-3,5,11,13H2,1H3/b21-20-
InChIKeyHYJBWYUTBTWGDH-MRCUWXFGSA-N
MW370.54 g/mol
LogP5.25
Rot. Bonds5

About N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23875611) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23875611
Molecular FormulaC20H22N2OS2
Molecular Weight370.54 g/mol
Exact Mass370.12
IUPAC NameN-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCCc1ccc(/N=c2\scc(-c3cccs3)n2CC2CCCO2)cc1
InChIInChI=1S/C20H22N2OS2/c1-2-15-7-9-16(10-8-15)21-20-22(13-17-5-3-11-23-17)18(14-25-20)19-6-4-12-24-19/h4,6-10,12,14,17H,2-3,5,11,13H2,1H3/b21-20-
InChIKeyHYJBWYUTBTWGDH-MRCUWXFGSA-N
XLogP5.25
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23875611) is N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is CCc1ccc(/N=c2\scc(-c3cccs3)n2CC2CCCO2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is HYJBWYUTBTWGDH-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2OS2/c1-2-15-7-9-16(10-8-15)21-20-22(13-17-5-3-11-23-17)18(14-25-20)19-6-4-12-24-19/h4,6-10,12,14,17H,2-3,5,11,13H2,1H3/b21-20-.
What are the key properties of N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 370.54 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23875611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).