3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C25H30N2O4S — CID 23883477

IUPAC3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCCOc1ccc(/N=c2\scc(-c3cc(OC)c(OC)c(OC)c3)n2C2CCCC2)cc1
InChIInChI=1S/C25H30N2O4S/c1-5-31-20-12-10-18(11-13-20)26-25-27(19-8-6-7-9-19)21(16-32-25)17-14-22(28-2)24(30-4)23(15-17)29-3/h10-16,19H,5-9H2,1-4H3/b26-25-
InChIKeyXODFNAGKKVUABV-QPLCGJKRSA-N
MW454.59 g/mol
LogP5.99
Rot. Bonds8

About 3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23883477) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23883477
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCCOc1ccc(/N=c2\scc(-c3cc(OC)c(OC)c(OC)c3)n2C2CCCC2)cc1
InChIInChI=1S/C25H30N2O4S/c1-5-31-20-12-10-18(11-13-20)26-25-27(19-8-6-7-9-19)21(16-32-25)17-14-22(28-2)24(30-4)23(15-17)29-3/h10-16,19H,5-9H2,1-4H3/b26-25-
InChIKeyXODFNAGKKVUABV-QPLCGJKRSA-N
XLogP5.99
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23883477) is 3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is CCOc1ccc(/N=c2\scc(-c3cc(OC)c(OC)c(OC)c3)n2C2CCCC2)cc1.
What is the InChIKey of 3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is XODFNAGKKVUABV-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-5-31-20-12-10-18(11-13-20)26-25-27(19-8-6-7-9-19)21(16-32-25)17-14-22(28-2)24(30-4)23(15-17)29-3/h10-16,19H,5-9H2,1-4H3/b26-25-.
What are the key properties of 3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 454.59 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23883477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).