(2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C23H20F6N2O3S — CID 87599438

IUPAC(2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)NN1CCS(=O)(=O)CC1
InChIInChI=1S/C23H20F6N2O3S/c24-22(25,26)18-8-4-16(5-9-18)20(17-6-10-19(11-7-17)23(27,28)29)2-1-3-21(32)30-31-12-14-35(33,34)15-13-31/h1-11H,12-15H2,(H,30,32)/b3-1+
InChIKeyHFDWFAWTEKSVKS-HNQUOIGGSA-N
MW518.48 g/mol
LogP4.47
Rot. Bonds5

About (2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87599438) has the molecular formula C23H20F6N2O3S and a molecular weight of 518.48 g/mol. Its IUPAC name is (2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID87599438
Molecular FormulaC23H20F6N2O3S
Molecular Weight518.48 g/mol
Exact Mass518.11
IUPAC Name(2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)NN1CCS(=O)(=O)CC1
InChIInChI=1S/C23H20F6N2O3S/c24-22(25,26)18-8-4-16(5-9-18)20(17-6-10-19(11-7-17)23(27,28)29)2-1-3-21(32)30-31-12-14-35(33,34)15-13-31/h1-11H,12-15H2,(H,30,32)/b3-1+
InChIKeyHFDWFAWTEKSVKS-HNQUOIGGSA-N
XLogP4.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of (2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87599438) is (2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)NN1CCS(=O)(=O)CC1.
What is the InChIKey of (2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is HFDWFAWTEKSVKS-HNQUOIGGSA-N. The full InChI is InChI=1S/C23H20F6N2O3S/c24-22(25,26)18-8-4-16(5-9-18)20(17-6-10-19(11-7-17)23(27,28)29)2-1-3-21(32)30-31-12-14-35(33,34)15-13-31/h1-11H,12-15H2,(H,30,32)/b3-1+.
What are the key properties of (2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
(2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 518.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87599438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).