N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C23H20FN3O3S2 — CID 23857627

IUPACN-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1cc(OC)c(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C23H20FN3O3S2/c1-28-17-11-20(29-2)18(21(12-17)30-3)13-25-27-19(22-5-4-10-31-22)14-32-23(27)26-16-8-6-15(24)7-9-16/h4-14H,1-3H3/b25-13?,26-23-
InChIKeyWVEAHUYCQQJWBT-HQNCKIHLSA-N
MW469.56 g/mol
LogP5.56
Rot. Bonds7

About N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23857627) has the molecular formula C23H20FN3O3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID23857627
Molecular FormulaC23H20FN3O3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC NameN-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1cc(OC)c(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C23H20FN3O3S2/c1-28-17-11-20(29-2)18(21(12-17)30-3)13-25-27-19(22-5-4-10-31-22)14-32-23(27)26-16-8-6-15(24)7-9-16/h4-14H,1-3H3/b25-13?,26-23-
InChIKeyWVEAHUYCQQJWBT-HQNCKIHLSA-N
XLogP5.56
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 23857627) is N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is COc1cc(OC)c(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is WVEAHUYCQQJWBT-HQNCKIHLSA-N. The full InChI is InChI=1S/C23H20FN3O3S2/c1-28-17-11-20(29-2)18(21(12-17)30-3)13-25-27-19(22-5-4-10-31-22)14-32-23(27)26-16-8-6-15(24)7-9-16/h4-14H,1-3H3/b25-13?,26-23-.
What are the key properties of N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 469.56 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23857627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).