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

C29H22ClN2O6S- — CID 2208209

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

2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2208209) has the molecular formula C29H22ClN2O6S- and a molecular weight of 562.02 g/mol. Its IUPAC name is 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 2208209
• Molecular Formula: C29H22ClN2O6S-
• Molecular Weight: 562.02 g/mol
• Exact Mass: 561.09
• IUPAC Name: 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C29H23ClN2O6S/c1-4-37-28(36)24-16(3)31-29-32(25(24)17-7-5-15(2)6-8-17)26(33)23(39-29)14-19-10-12-22(38-19)18-9-11-20(27(34)35)21(30)13-18/h5-14,25H,4H2,1-3H3,(H,34,35)/p-1/b23-14-/t25-/m1/s1
• InChIKey: KJEMOLBKWYMQOM-CBYYHRJHSA-M
• XLogP: 3.38
• TPSA: 113.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.02
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (CID 2208209) is 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

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

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

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

The InChIKey is KJEMOLBKWYMQOM-CBYYHRJHSA-M. The full InChI is InChI=1S/C29H23ClN2O6S/c1-4-37-28(36)24-16(3)31-29-32(25(24)17-7-5-15(2)6-8-17)26(33)23(39-29)14-19-10-12-22(38-19)18-9-11-20(27(34)35)21(30)13-18/h5-14,25H,4H2,1-3H3,(H,34,35)/p-1/b23-14-/t25-/m1/s1.

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

2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 562.02 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2208209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).