(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H22N4OS — CID 18816455

IUPAC(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCN(CC)c1ccc(/C=c2/sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C23H22N4OS/c1-3-26(4-2)19-13-10-18(11-14-19)16-20-22(28)27-23(29-20)24-21(25-27)15-12-17-8-6-5-7-9-17/h5-16H,3-4H2,1-2H3/b15-12+,20-16+
InChIKeyUJDPNBQCPKQBPN-PXQGNLLHSA-N
MW402.52 g/mol
LogP3.72
Rot. Bonds6

About (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18816455) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18816455
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCN(CC)c1ccc(/C=c2/sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C23H22N4OS/c1-3-26(4-2)19-13-10-18(11-14-19)16-20-22(28)27-23(29-20)24-21(25-27)15-12-17-8-6-5-7-9-17/h5-16H,3-4H2,1-2H3/b15-12+,20-16+
InChIKeyUJDPNBQCPKQBPN-PXQGNLLHSA-N
XLogP3.72
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18816455) is (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCN(CC)c1ccc(/C=c2/sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1.
What is the InChIKey of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is UJDPNBQCPKQBPN-PXQGNLLHSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-3-26(4-2)19-13-10-18(11-14-19)16-20-22(28)27-23(29-20)24-21(25-27)15-12-17-8-6-5-7-9-17/h5-16H,3-4H2,1-2H3/b15-12+,20-16+.
What are the key properties of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 402.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18816455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).