4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile

C22H17F4N3O4S — CID 69042816

IUPAC4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3/SC(N(CCO)CCO)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F4N3O4S/c23-16-10-13(11-19-20(32)28-21(34-19)29(5-7-30)6-8-31)1-4-18(16)33-17-3-2-14(12-27)9-15(17)22(24,25)26/h1-4,9-11,30-31H,5-8H2/b19-11+
InChIKeyCWDHNITZQNNCGN-YBFXNURJSA-N
MW495.45 g/mol
LogP3.77
Rot. Bonds7

About 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 69042816) has the molecular formula C22H17F4N3O4S and a molecular weight of 495.45 g/mol. Its IUPAC name is 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID69042816
Molecular FormulaC22H17F4N3O4S
Molecular Weight495.45 g/mol
Exact Mass495.09
IUPAC Name4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3/SC(N(CCO)CCO)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F4N3O4S/c23-16-10-13(11-19-20(32)28-21(34-19)29(5-7-30)6-8-31)1-4-18(16)33-17-3-2-14(12-27)9-15(17)22(24,25)26/h1-4,9-11,30-31H,5-8H2/b19-11+
InChIKeyCWDHNITZQNNCGN-YBFXNURJSA-N
XLogP3.77
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (CID 69042816) is 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(/C=C3/SC(N(CCO)CCO)=NC3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is CWDHNITZQNNCGN-YBFXNURJSA-N. The full InChI is InChI=1S/C22H17F4N3O4S/c23-16-10-13(11-19-20(32)28-21(34-19)29(5-7-30)6-8-31)1-4-18(16)33-17-3-2-14(12-27)9-15(17)22(24,25)26/h1-4,9-11,30-31H,5-8H2/b19-11+.
What are the key properties of 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 495.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69042816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).