ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate

C34H26ClN3O5S — CID 21208473

About ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate

ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 21208473) has the molecular formula C34H26ClN3O5S and a molecular weight of 624.12 g/mol. Its IUPAC name is ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 21208473
• Molecular Formula: C34H26ClN3O5S
• Molecular Weight: 624.12 g/mol
• Exact Mass: 623.13
• IUPAC Name: ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccc(Cl)cc3)C(C(=O)Nc3ccccc3)=C(C)N=4)o2)c1
• InChI: InChI=1S/C34H26ClN3O5S/c1-3-42-33(41)23-9-7-8-22(18-23)27-17-16-26(43-27)19-28-32(40)38-30(21-12-14-24(35)15-13-21)29(20(2)36-34(38)44-28)31(39)37-25-10-5-4-6-11-25/h4-19,30H,3H2,1-2H3,(H,37,39)/b28-19-
• InChIKey: XDWSDELWLWRSFU-USHMODERSA-N
• XLogP: 5.96
• TPSA: 102.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.12
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (CID 21208473) is ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccc(Cl)cc3)C(C(=O)Nc3ccccc3)=C(C)N=4)o2)c1.

What is the InChIKey of ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is XDWSDELWLWRSFU-USHMODERSA-N. The full InChI is InChI=1S/C34H26ClN3O5S/c1-3-42-33(41)23-9-7-8-22(18-23)27-17-16-26(43-27)19-28-32(40)38-30(21-12-14-24(35)15-13-21)29(20(2)36-34(38)44-28)31(39)37-25-10-5-4-6-11-25/h4-19,30H,3H2,1-2H3,(H,37,39)/b28-19-.

What are the key properties of ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 624.12 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 21208473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).