3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine

C25H27N3O3S — CID 4833814

IUPAC3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2N=CC2CCCCC2)cc1
InChIInChI=1S/C25H27N3O3S/c1-29-21-10-8-20(9-11-21)27-25-28(26-16-18-5-3-2-4-6-18)22(17-32-25)19-7-12-23-24(15-19)31-14-13-30-23/h7-12,15-18H,2-6,13-14H2,1H3/b26-16?,27-25-
InChIKeyZSHRDXULXBJTMD-YJPKHMILSA-N
MW449.58 g/mol
LogP5.64
Rot. Bonds5

About 3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine

3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 4833814) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
PubChem CID4833814
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2N=CC2CCCCC2)cc1
InChIInChI=1S/C25H27N3O3S/c1-29-21-10-8-20(9-11-21)27-25-28(26-16-18-5-3-2-4-6-18)22(17-32-25)19-7-12-23-24(15-19)31-14-13-30-23/h7-12,15-18H,2-6,13-14H2,1H3/b26-16?,27-25-
InChIKeyZSHRDXULXBJTMD-YJPKHMILSA-N
XLogP5.64
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (CID 4833814) is 3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2N=CC2CCCCC2)cc1.
What is the InChIKey of 3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is ZSHRDXULXBJTMD-YJPKHMILSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-29-21-10-8-20(9-11-21)27-25-28(26-16-18-5-3-2-4-6-18)22(17-32-25)19-7-12-23-24(15-19)31-14-13-30-23/h7-12,15-18H,2-6,13-14H2,1H3/b26-16?,27-25-.
What are the key properties of 3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 449.58 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4833814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).