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

C33H25ClN2O7S — CID 126000141

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

4-chloro-3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126000141) has the molecular formula C33H25ClN2O7S and a molecular weight of 629.09 g/mol. Its IUPAC name is 4-chloro-3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-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)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126000141
• Molecular Formula: C33H25ClN2O7S
• Molecular Weight: 629.09 g/mol
• Exact Mass: 628.11
• IUPAC Name: 4-chloro-3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-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(-c4cc(C(=O)O)ccc4Cl)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C33H25ClN2O7S/c1-4-42-32(40)27-17(2)35-33-36(29(27)28-21-8-6-5-7-18(21)10-13-25(28)41-3)30(37)26(44-33)16-20-11-14-24(43-20)22-15-19(31(38)39)9-12-23(22)34/h5-16,29H,4H2,1-3H3,(H,38,39)/b26-16-/t29-/m1/s1
• InChIKey: DRESXBINPPWRQS-CWJUKMOQSA-N
• XLogP: 5.57
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.09
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-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)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126000141) is 4-chloro-3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-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 4-chloro-3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-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)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-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(-c4cc(C(=O)O)ccc4Cl)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is DRESXBINPPWRQS-CWJUKMOQSA-N. The full InChI is InChI=1S/C33H25ClN2O7S/c1-4-42-32(40)27-17(2)35-33-36(29(27)28-21-8-6-5-7-18(21)10-13-25(28)41-3)30(37)26(44-33)16-20-11-14-24(43-20)22-15-19(31(38)39)9-12-23(22)34/h5-16,29H,4H2,1-3H3,(H,38,39)/b26-16-/t29-/m1/s1.

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

4-chloro-3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-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 629.09 g/mol, XLogP of 5.57, 7 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)-[(5S)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-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 126000141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).