3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

C30H25BrN2O7S — CID 126009306

About 3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 126009306) has the molecular formula C30H25BrN2O7S and a molecular weight of 637.51 g/mol. Its IUPAC name is 3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• PubChem CID: 126009306
• Molecular Formula: C30H25BrN2O7S
• Molecular Weight: 637.51 g/mol
• Exact Mass: 636.06
• IUPAC Name: 3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C30H25BrN2O7S/c1-5-39-29(37)25-16(3)32-30-33(26(25)17-9-11-23(38-4)21(31)13-17)27(34)24(41-30)14-18-10-12-22(40-18)19-7-6-8-20(15(19)2)28(35)36/h6-14,26H,5H2,1-4H3,(H,35,36)/b24-14-/t26-/m1/s1
• InChIKey: WGZMBRBBNUHBNV-ZSJKCPIUSA-N
• XLogP: 4.84
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.51
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 126009306) is 3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is WGZMBRBBNUHBNV-ZSJKCPIUSA-N. The full InChI is InChI=1S/C30H25BrN2O7S/c1-5-39-29(37)25-16(3)32-30-33(26(25)17-9-11-23(38-4)21(31)13-17)27(34)24(41-30)14-18-10-12-22(40-18)19-7-6-8-20(15(19)2)28(35)36/h6-14,26H,5H2,1-4H3,(H,35,36)/b24-14-/t26-/m1/s1.

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

3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 637.51 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[(5R)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 126009306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).