4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile

C23H16F3N5O2S — CID 136658652

IUPAC4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
SMILESCCOc1c(C#N)cnc2ccc(C=C3S/C(=N\Cc4cc(C(F)(F)F)ccn4)NC3=O)cc12
InChIInChI=1S/C23H16F3N5O2S/c1-2-33-20-14(10-27)11-29-18-4-3-13(7-17(18)20)8-19-21(32)31-22(34-19)30-12-16-9-15(5-6-28-16)23(24,25)26/h3-9,11H,2,12H2,1H3,(H,30,31,32)
InChIKeyRHUAHFWQQWEOQQ-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.68
Rot. Bonds5

About 4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile

4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile (PubChem CID 136658652) has the molecular formula C23H16F3N5O2S and a molecular weight of 483.48 g/mol. Its IUPAC name is 4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
PubChem CID136658652
Molecular FormulaC23H16F3N5O2S
Molecular Weight483.48 g/mol
Exact Mass483.10
IUPAC Name4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
SMILESCCOc1c(C#N)cnc2ccc(C=C3S/C(=N\Cc4cc(C(F)(F)F)ccn4)NC3=O)cc12
InChIInChI=1S/C23H16F3N5O2S/c1-2-33-20-14(10-27)11-29-18-4-3-13(7-17(18)20)8-19-21(32)31-22(34-19)30-12-16-9-15(5-6-28-16)23(24,25)26/h3-9,11H,2,12H2,1H3,(H,30,31,32)
InChIKeyRHUAHFWQQWEOQQ-UHFFFAOYSA-N
XLogP4.68
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile?
The IUPAC name of 4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile (CID 136658652) is 4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile is CCOc1c(C#N)cnc2ccc(C=C3S/C(=N\Cc4cc(C(F)(F)F)ccn4)NC3=O)cc12.
What is the InChIKey of 4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile?
The InChIKey is RHUAHFWQQWEOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2S/c1-2-33-20-14(10-27)11-29-18-4-3-13(7-17(18)20)8-19-21(32)31-22(34-19)30-12-16-9-15(5-6-28-16)23(24,25)26/h3-9,11H,2,12H2,1H3,(H,30,31,32).
What are the key properties of 4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile?
4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile has a molecular weight of 483.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-[[4-oxo-2-[[4-(trifluoromethyl)-2-pyridinyl]methylimino]-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 136658652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).