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

C31H27Cl2N3O5S — CID 126199939

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

methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126199939) has the molecular formula C31H27Cl2N3O5S and a molecular weight of 624.55 g/mol. Its IUPAC name is methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126199939
• Molecular Formula: C31H27Cl2N3O5S
• Molecular Weight: 624.55 g/mol
• Exact Mass: 623.10
• IUPAC Name: methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H27Cl2N3O5S/c1-5-35(6-2)29(38)26-17(3)34-31-36(27(26)18-7-9-19(32)10-8-18)28(37)25(42-31)16-21-12-14-24(41-21)23-15-20(33)11-13-22(23)30(39)40-4/h7-16,27H,5-6H2,1-4H3/b25-16-/t27-/m0/s1
• InChIKey: KZIYYBNESXBHGB-BIWBSIMWSA-N
• XLogP: 5.46
• TPSA: 94.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (CID 126199939) is methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is KZIYYBNESXBHGB-BIWBSIMWSA-N. The full InChI is InChI=1S/C31H27Cl2N3O5S/c1-5-35(6-2)29(38)26-17(3)34-31-36(27(26)18-7-9-19(32)10-8-18)28(37)25(42-31)16-21-12-14-24(41-21)23-15-20(33)11-13-22(23)30(39)40-4/h7-16,27H,5-6H2,1-4H3/b25-16-/t27-/m0/s1.

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

methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 624.55 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126199939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).