N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine

C22H24F2N2O4S — CID 2485670

IUPACN-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine
SMILESCOCCCn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F2N2O4S/c1-27-12-4-11-26-19(18-13-17(28-2)9-10-20(18)29-3)14-31-22(26)25-15-5-7-16(8-6-15)30-21(23)24/h5-10,13-14,21H,4,11-12H2,1-3H3/b25-22-
InChIKeyURARBVRLWHNREZ-LVWGJNHUSA-N
MW450.51 g/mol
LogP5.10
Rot. Bonds10

About N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine

N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine (PubChem CID 2485670) has the molecular formula C22H24F2N2O4S and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine
PubChem CID2485670
Molecular FormulaC22H24F2N2O4S
Molecular Weight450.51 g/mol
Exact Mass450.14
IUPAC NameN-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine
SMILESCOCCCn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F2N2O4S/c1-27-12-4-11-26-19(18-13-17(28-2)9-10-20(18)29-3)14-31-22(26)25-15-5-7-16(8-6-15)30-21(23)24/h5-10,13-14,21H,4,11-12H2,1-3H3/b25-22-
InChIKeyURARBVRLWHNREZ-LVWGJNHUSA-N
XLogP5.10
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine (CID 2485670) is N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine is COCCCn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine?
The InChIKey is URARBVRLWHNREZ-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H24F2N2O4S/c1-27-12-4-11-26-19(18-13-17(28-2)9-10-20(18)29-3)14-31-22(26)25-15-5-7-16(8-6-15)30-21(23)24/h5-10,13-14,21H,4,11-12H2,1-3H3/b25-22-.
What are the key properties of N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine?
N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine has a molecular weight of 450.51 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2485670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).