1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid

C26H21N5O5S — CID 44521096

About 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid

1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid (PubChem CID 44521096) has the molecular formula C26H21N5O5S and a molecular weight of 515.55 g/mol. Its IUPAC name is 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid
• PubChem CID: 44521096
• Molecular Formula: C26H21N5O5S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.13
• IUPAC Name: 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3-n3cc(C(=O)O)nn3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C26H21N5O5S/c1-3-36-25(35)21-15(2)27-26-31(22(21)16-9-5-4-6-10-16)23(32)20(37-26)13-17-11-7-8-12-19(17)30-14-18(24(33)34)28-29-30/h4-14,22H,3H2,1-2H3,(H,33,34)/b20-13-
• InChIKey: IIBBVAOHYWYUGB-MOSHPQCFSA-N
• XLogP: 2.08
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid?

The IUPAC name of 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid (CID 44521096) is 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid?

The canonical SMILES for 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3-n3cc(C(=O)O)nn3)c(=O)n2C1c1ccccc1.

What is the InChIKey of 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid?

The InChIKey is IIBBVAOHYWYUGB-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H21N5O5S/c1-3-36-25(35)21-15(2)27-26-31(22(21)16-9-5-4-6-10-16)23(32)20(37-26)13-17-11-7-8-12-19(17)30-14-18(24(33)34)28-29-30/h4-14,22H,3H2,1-2H3,(H,33,34)/b20-13-.

What are the key properties of 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid?

1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid has a molecular weight of 515.55 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 44521096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).