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

C34H25ClN2O7S — CID 124601937

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

2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 124601937) has the molecular formula C34H25ClN2O7S and a molecular weight of 641.10 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 124601937
• Molecular Formula: C34H25ClN2O7S
• Molecular Weight: 641.10 g/mol
• Exact Mass: 640.11
• IUPAC Name: 2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C34H25ClN2O7S/c1-3-43-33(41)28-29(19-7-5-4-6-8-19)36-34-37(30(28)20-9-12-22(42-2)13-10-20)31(38)27(45-34)18-23-14-16-26(44-23)21-11-15-25(35)24(17-21)32(39)40/h4-18,30H,3H2,1-2H3,(H,39,40)/b27-18-/t30-/m0/s1
• InChIKey: RNTGDVXEOPEYOR-OINPTKSXSA-N
• XLogP: 5.56
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.10
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 124601937) is 2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is RNTGDVXEOPEYOR-OINPTKSXSA-N. The full InChI is InChI=1S/C34H25ClN2O7S/c1-3-43-33(41)28-29(19-7-5-4-6-8-19)36-34-37(30(28)20-9-12-22(42-2)13-10-20)31(38)27(45-34)18-23-14-16-26(44-23)21-11-15-25(35)24(17-21)32(39)40/h4-18,30H,3H2,1-2H3,(H,39,40)/b27-18-/t30-/m0/s1.

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

2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 641.10 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 124601937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).