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

C34H26N2O6S — CID 126001578

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

4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 126001578) has the molecular formula C34H26N2O6S and a molecular weight of 590.66 g/mol. Its IUPAC name is 4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
• PubChem CID: 126001578
• Molecular Formula: C34H26N2O6S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.15
• IUPAC Name: 4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C34H26N2O6S/c1-3-41-33(40)28-29(21-10-6-4-7-11-21)35-34-36(30(28)22-12-8-5-9-13-22)31(37)27(43-34)19-24-15-17-26(42-24)25-16-14-23(32(38)39)18-20(25)2/h4-19,30H,3H2,1-2H3,(H,38,39)/b27-19-/t30-/m0/s1
• InChIKey: JXTWXTUPQNHRNZ-CLNXTWJPSA-N
• XLogP: 5.20
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid (CID 126001578) is 4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is JXTWXTUPQNHRNZ-CLNXTWJPSA-N. The full InChI is InChI=1S/C34H26N2O6S/c1-3-41-33(40)28-29(21-10-6-4-7-11-21)35-34-36(30(28)22-12-8-5-9-13-22)31(37)27(43-34)19-24-15-17-26(42-24)25-16-14-23(32(38)39)18-20(25)2/h4-19,30H,3H2,1-2H3,(H,38,39)/b27-19-/t30-/m0/s1.

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

4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 590.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 126001578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).