4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C23H20F3N3O5S — CID 25016315

IUPAC4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N(C)CC(O)CO)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O5S/c1-29(11-15(31)12-30)22-28-21(32)20(35-22)9-13-3-6-18(19(8-13)33-2)34-17-5-4-14(10-27)7-16(17)23(24,25)26/h3-9,15,30-31H,11-12H2,1-2H3/b20-9-
InChIKeyBZEHWTKDULESGA-UKWGHVSLSA-N
MW507.49 g/mol
LogP3.63
Rot. Bonds7

About 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25016315) has the molecular formula C23H20F3N3O5S and a molecular weight of 507.49 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID25016315
Molecular FormulaC23H20F3N3O5S
Molecular Weight507.49 g/mol
Exact Mass507.11
IUPAC Name4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N(C)CC(O)CO)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O5S/c1-29(11-15(31)12-30)22-28-21(32)20(35-22)9-13-3-6-18(19(8-13)33-2)34-17-5-4-14(10-27)7-16(17)23(24,25)26/h3-9,15,30-31H,11-12H2,1-2H3/b20-9-
InChIKeyBZEHWTKDULESGA-UKWGHVSLSA-N
XLogP3.63
TPSA115.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 25016315) is 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(N(C)CC(O)CO)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is BZEHWTKDULESGA-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H20F3N3O5S/c1-29(11-15(31)12-30)22-28-21(32)20(35-22)9-13-3-6-18(19(8-13)33-2)34-17-5-4-14(10-27)7-16(17)23(24,25)26/h3-9,15,30-31H,11-12H2,1-2H3/b20-9-.
What are the key properties of 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 507.49 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25016315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).