3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine

C29H25FN2O2S — CID 3993621

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3ccc4ccccc4c3)cs/c2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C29H25FN2O2S/c1-33-27-14-7-20(17-28(27)34-2)15-16-32-26(23-9-8-21-5-3-4-6-22(21)18-23)19-35-29(32)31-25-12-10-24(30)11-13-25/h3-14,17-19H,15-16H2,1-2H3/b31-29-
InChIKeyRSFYDNFPEIHTCZ-YCNYHXFESA-N
MW484.60 g/mol
LogP7.00
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine

3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine (PubChem CID 3993621) has the molecular formula C29H25FN2O2S and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine
PubChem CID3993621
Molecular FormulaC29H25FN2O2S
Molecular Weight484.60 g/mol
Exact Mass484.16
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3ccc4ccccc4c3)cs/c2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C29H25FN2O2S/c1-33-27-14-7-20(17-28(27)34-2)15-16-32-26(23-9-8-21-5-3-4-6-22(21)18-23)19-35-29(32)31-25-12-10-24(30)11-13-25/h3-14,17-19H,15-16H2,1-2H3/b31-29-
InChIKeyRSFYDNFPEIHTCZ-YCNYHXFESA-N
XLogP7.00
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.00
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 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine (CID 3993621) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine is COc1ccc(CCn2c(-c3ccc4ccccc4c3)cs/c2=N\c2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine?
The InChIKey is RSFYDNFPEIHTCZ-YCNYHXFESA-N. The full InChI is InChI=1S/C29H25FN2O2S/c1-33-27-14-7-20(17-28(27)34-2)15-16-32-26(23-9-8-21-5-3-4-6-22(21)18-23)19-35-29(32)31-25-12-10-24(30)11-13-25/h3-14,17-19H,15-16H2,1-2H3/b31-29-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine?
3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine has a molecular weight of 484.60 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-naphthalen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 3993621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).