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

C26H19ClN2O6S2 — CID 126003116

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

4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126003116) has the molecular formula C26H19ClN2O6S2 and a molecular weight of 555.03 g/mol. Its IUPAC name is 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126003116
• Molecular Formula: C26H19ClN2O6S2
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.04
• IUPAC Name: 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-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(-c4cc(C(=O)O)ccc4Cl)o3)c(=O)n2[C@H]1c1cccs1
• InChI: InChI=1S/C26H19ClN2O6S2/c1-3-34-25(33)21-13(2)28-26-29(22(21)19-5-4-10-36-19)23(30)20(37-26)12-15-7-9-18(35-15)16-11-14(24(31)32)6-8-17(16)27/h4-12,22H,3H2,1-2H3,(H,31,32)/b20-12-/t22-/m0/s1
• InChIKey: PRZGGPJZXGBHGH-AFHVAHMMSA-N
• XLogP: 4.47
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126003116) is 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-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(-c4cc(C(=O)O)ccc4Cl)o3)c(=O)n2[C@H]1c1cccs1.

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

The InChIKey is PRZGGPJZXGBHGH-AFHVAHMMSA-N. The full InChI is InChI=1S/C26H19ClN2O6S2/c1-3-34-25(33)21-13(2)28-26-29(22(21)19-5-4-10-36-19)23(30)20(37-26)12-15-7-9-18(35-15)16-11-14(24(31)32)6-8-17(16)27/h4-12,22H,3H2,1-2H3,(H,31,32)/b20-12-/t22-/m0/s1.

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

4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 555.03 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126003116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).