3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

C25H21FN2O2S — CID 3926910

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C25H21FN2O2S/c1-16-3-5-19(11-17(16)2)22-14-31-25(27-21-8-6-20(26)7-9-21)28(22)13-18-4-10-23-24(12-18)30-15-29-23/h3-12,14H,13,15H2,1-2H3/b27-25-
InChIKeyNKTJNXJWBRCULT-RFBIWTDZSA-N
MW432.52 g/mol
LogP5.98
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 3926910) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID3926910
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C25H21FN2O2S/c1-16-3-5-19(11-17(16)2)22-14-31-25(27-21-8-6-20(26)7-9-21)28(22)13-18-4-10-23-24(12-18)30-15-29-23/h3-12,14H,13,15H2,1-2H3/b27-25-
InChIKeyNKTJNXJWBRCULT-RFBIWTDZSA-N
XLogP5.98
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.98
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-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 3926910) is 3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is Cc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is NKTJNXJWBRCULT-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c1-16-3-5-19(11-17(16)2)22-14-31-25(27-21-8-6-20(26)7-9-21)28(22)13-18-4-10-23-24(12-18)30-15-29-23/h3-12,14H,13,15H2,1-2H3/b27-25-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 432.52 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3926910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).