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

C23H20F3N3O5S — CID 59804235

IUPAC4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N(CCO)CCO)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O5S/c1-33-19-11-14(12-20-21(32)28-22(35-20)29(6-8-30)7-9-31)2-5-18(19)34-17-4-3-15(13-27)10-16(17)23(24,25)26/h2-5,10-12,30-31H,6-9H2,1H3/b20-12-
InChIKeyWUJBQTCHPFESHV-NDENLUEZSA-N
MW507.49 g/mol
LogP3.63
Rot. Bonds8

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

4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804235) has the molecular formula C23H20F3N3O5S and a molecular weight of 507.49 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804235
Molecular FormulaC23H20F3N3O5S
Molecular Weight507.49 g/mol
Exact Mass507.11
IUPAC Name4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N(CCO)CCO)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O5S/c1-33-19-11-14(12-20-21(32)28-22(35-20)29(6-8-30)7-9-31)2-5-18(19)34-17-4-3-15(13-27)10-16(17)23(24,25)26/h2-5,10-12,30-31H,6-9H2,1H3/b20-12-
InChIKeyWUJBQTCHPFESHV-NDENLUEZSA-N
XLogP3.63
TPSA115.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
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-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804235) is 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(N(CCO)CCO)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is WUJBQTCHPFESHV-NDENLUEZSA-N. The full InChI is InChI=1S/C23H20F3N3O5S/c1-33-19-11-14(12-20-21(32)28-22(35-20)29(6-8-30)7-9-31)2-5-18(19)34-17-4-3-15(13-27)10-16(17)23(24,25)26/h2-5,10-12,30-31H,6-9H2,1H3/b20-12-.
What are the key properties of 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[2-[bis(2-hydroxyethyl)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, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).