2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

C28H20Cl2N2O6S — CID 2258877

About 2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 2258877) has the molecular formula C28H20Cl2N2O6S and a molecular weight of 583.45 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 2258877
• Molecular Formula: C28H20Cl2N2O6S
• Molecular Weight: 583.45 g/mol
• Exact Mass: 582.04
• IUPAC Name: 2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H20Cl2N2O6S/c1-3-37-27(36)23-14(2)31-28-32(24(23)15-4-7-17(29)8-5-15)25(33)22(39-28)13-18-9-11-21(38-18)16-6-10-20(30)19(12-16)26(34)35/h4-13,24H,3H2,1-2H3,(H,34,35)/b22-13+/t24-/m0/s1
• InChIKey: IRHKDLUEMAOPDB-JGTYQCAFSA-N
• XLogP: 5.06
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.45
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 2258877) is 2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is IRHKDLUEMAOPDB-JGTYQCAFSA-N. The full InChI is InChI=1S/C28H20Cl2N2O6S/c1-3-37-27(36)23-14(2)31-28-32(24(23)15-4-7-17(29)8-5-15)25(33)22(39-28)13-18-9-11-21(38-18)16-6-10-20(30)19(12-16)26(34)35/h4-13,24H,3H2,1-2H3,(H,34,35)/b22-13+/t24-/m0/s1.

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

2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 583.45 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2258877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).