2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C20H19N3O2S — CID 3484442

IUPAC2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCc1ccc(Cc2nn3c(=O)c(=CC4CC=CCC4)sc3nc2=O)cc1
InChIInChI=1S/C20H19N3O2S/c1-13-7-9-15(10-8-13)11-16-18(24)21-20-23(22-16)19(25)17(26-20)12-14-5-3-2-4-6-14/h2-3,7-10,12,14H,4-6,11H2,1H3
InChIKeySHIVCHGFALWSLE-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.27
Rot. Bonds3

About 2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3484442) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID3484442
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCc1ccc(Cc2nn3c(=O)c(=CC4CC=CCC4)sc3nc2=O)cc1
InChIInChI=1S/C20H19N3O2S/c1-13-7-9-15(10-8-13)11-16-18(24)21-20-23(22-16)19(25)17(26-20)12-14-5-3-2-4-6-14/h2-3,7-10,12,14H,4-6,11H2,1H3
InChIKeySHIVCHGFALWSLE-UHFFFAOYSA-N
XLogP2.27
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3484442) is 2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is Cc1ccc(Cc2nn3c(=O)c(=CC4CC=CCC4)sc3nc2=O)cc1.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is SHIVCHGFALWSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-7-9-15(10-8-13)11-16-18(24)21-20-23(22-16)19(25)17(26-20)12-14-5-3-2-4-6-14/h2-3,7-10,12,14H,4-6,11H2,1H3.
What are the key properties of 2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 365.46 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethylidene)-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3484442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).