2-chloro-4-[5-[(Z)-[(5S)-5-(2-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 126002518

About 2-chloro-4-[5-[(Z)-[(5S)-5-(2-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-4-[5-[(Z)-[(5S)-5-(2-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 126002518) has the molecular formula C28H20Cl2N2O6S and a molecular weight of 583.45 g/mol. Its IUPAC name is 2-chloro-4-[5-[(Z)-[(5S)-5-(2-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-4-[5-[(Z)-[(5S)-5-(2-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: 126002518
• Molecular Formula: C28H20Cl2N2O6S
• Molecular Weight: 583.45 g/mol
• Exact Mass: 582.04
• IUPAC Name: 2-chloro-4-[5-[(Z)-[(5S)-5-(2-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(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C28H20Cl2N2O6S/c1-3-37-27(36)23-14(2)31-28-32(24(23)17-6-4-5-7-19(17)29)25(33)22(39-28)13-16-9-11-21(38-16)15-8-10-18(26(34)35)20(30)12-15/h4-13,24H,3H2,1-2H3,(H,34,35)/b22-13-/t24-/m1/s1
• InChIKey: BXDLCNHTHBSOMS-RWTNITNYSA-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-4-[5-[(Z)-[(5S)-5-(2-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-4-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126002518) is 2-chloro-4-[5-[(Z)-[(5S)-5-(2-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-4-[5-[(Z)-[(5S)-5-(2-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-4-[5-[(Z)-[(5S)-5-(2-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(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccccc1Cl.

What is the InChIKey of 2-chloro-4-[5-[(Z)-[(5S)-5-(2-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 BXDLCNHTHBSOMS-RWTNITNYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O6S/c1-3-37-27(36)23-14(2)31-28-32(24(23)17-6-4-5-7-19(17)29)25(33)22(39-28)13-16-9-11-21(38-16)15-8-10-18(26(34)35)20(30)12-15/h4-13,24H,3H2,1-2H3,(H,34,35)/b22-13-/t24-/m1/s1.

What are the key properties of 2-chloro-4-[5-[(Z)-[(5S)-5-(2-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-4-[5-[(Z)-[(5S)-5-(2-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-4-[5-[(Z)-[(5S)-5-(2-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 126002518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).