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

C33H29ClN2O10S — CID 126049600

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

2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126049600) has the molecular formula C33H29ClN2O10S and a molecular weight of 681.12 g/mol. Its IUPAC name is 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126049600
• Molecular Formula: C33H29ClN2O10S
• Molecular Weight: 681.12 g/mol
• Exact Mass: 680.12
• IUPAC Name: 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-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(-c4ccc(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C33H29ClN2O10S/c1-5-43-25-14-19(8-11-24(25)45-16-27(37)42-4)29-28(32(41)44-6-2)17(3)35-33-36(29)30(38)26(47-33)15-20-9-12-23(46-20)18-7-10-21(31(39)40)22(34)13-18/h7-15,29H,5-6,16H2,1-4H3,(H,39,40)/b26-15-/t29-/m1/s1
• InChIKey: ZYLWCTXRQFAOQE-ZKEKZPBLSA-N
• XLogP: 4.36
• TPSA: 155.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.12
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126049600) is 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-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(-c4ccc(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

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

The InChIKey is ZYLWCTXRQFAOQE-ZKEKZPBLSA-N. The full InChI is InChI=1S/C33H29ClN2O10S/c1-5-43-25-14-19(8-11-24(25)45-16-27(37)42-4)29-28(32(41)44-6-2)17(3)35-33-36(29)30(38)26(47-33)15-20-9-12-23(46-20)18-7-10-21(31(39)40)22(34)13-18/h7-15,29H,5-6,16H2,1-4H3,(H,39,40)/b26-15-/t29-/m1/s1.

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

2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 681.12 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126049600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).