2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

C28H25N3O3S2 — CID 54252986

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

2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 54252986) has the molecular formula C28H25N3O3S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 54252986
• Molecular Formula: C28H25N3O3S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCc1ccc2c(c1)C=Cc1cc(CC)ccc1C2c1c[nH]c(=O)n(Cc2nc(C(=O)O)cs2)c1=S
• InChI: InChI=1S/C28H25N3O3S2/c1-3-16-5-9-20-18(11-16)7-8-19-12-17(4-2)6-10-21(19)25(20)22-13-29-28(34)31(26(22)35)14-24-30-23(15-36-24)27(32)33/h5-13,15,25H,3-4,14H2,1-2H3,(H,29,34)(H,32,33)
• InChIKey: QYBIPDZOIVXCIF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 87.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 54252986) is 2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is CCc1ccc2c(c1)C=Cc1cc(CC)ccc1C2c1c[nH]c(=O)n(Cc2nc(C(=O)O)cs2)c1=S.

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

The InChIKey is QYBIPDZOIVXCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S2/c1-3-16-5-9-20-18(11-16)7-8-19-12-17(4-2)6-10-21(19)25(20)22-13-29-28(34)31(26(22)35)14-24-30-23(15-36-24)27(32)33/h5-13,15,25H,3-4,14H2,1-2H3,(H,29,34)(H,32,33).

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

2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 515.66 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 54252986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).