2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C26H21N3O4S — CID 22117279

About 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 22117279) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 22117279
• Molecular Formula: C26H21N3O4S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.13
• IUPAC Name: 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2nc(C(=O)O)cs2)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H21N3O4S/c1-14-3-7-18-16(9-14)5-6-17-10-15(2)4-8-19(17)23(18)20-11-29(26(33)28-24(20)30)12-22-27-21(13-34-22)25(31)32/h3-11,13,23H,12H2,1-2H3,(H,31,32)(H,28,30,33)
• InChIKey: AVNMDEIVCQABQW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 105.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 22117279) is 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2nc(C(=O)O)cs2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is AVNMDEIVCQABQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-14-3-7-18-16(9-14)5-6-17-10-15(2)4-8-19(17)23(18)20-11-29(26(33)28-24(20)30)12-22-27-21(13-34-22)25(31)32/h3-11,13,23H,12H2,1-2H3,(H,31,32)(H,28,30,33).

What are the key properties of 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22117279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).