(2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C22H19N3O2S — CID 1416188

IUPAC(2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCC(C)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C22H19N3O2S/c1-14(2)17-10-8-16(9-11-17)13-19-21(27)25-22(28-19)23-20(26)18(24-25)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3/b19-13-
InChIKeyPOZQTWYQUZJTRN-UYRXBGFRSA-N
MW389.48 g/mol
LogP2.77
Rot. Bonds4

About (2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 1416188) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID1416188
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCC(C)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C22H19N3O2S/c1-14(2)17-10-8-16(9-11-17)13-19-21(27)25-22(28-19)23-20(26)18(24-25)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3/b19-13-
InChIKeyPOZQTWYQUZJTRN-UYRXBGFRSA-N
XLogP2.77
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 1416188) is (2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CC(C)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1.
What is the InChIKey of (2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is POZQTWYQUZJTRN-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14(2)17-10-8-16(9-11-17)13-19-21(27)25-22(28-19)23-20(26)18(24-25)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3/b19-13-.
What are the key properties of (2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 389.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 1416188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).