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

C29H23ClN2O6S — CID 98075580

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

3-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 98075580) has the molecular formula C29H23ClN2O6S and a molecular weight of 563.03 g/mol. Its IUPAC name is 3-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• PubChem CID: 98075580
• Molecular Formula: C29H23ClN2O6S
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.10
• IUPAC Name: 3-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)ccc4C)o3)c(=O)n2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C29H23ClN2O6S/c1-4-37-28(36)24-16(3)31-29-32(25(24)19-7-5-6-8-21(19)30)26(33)23(39-29)14-18-11-12-22(38-18)20-13-17(27(34)35)10-9-15(20)2/h5-14,25H,4H2,1-3H3,(H,34,35)/b23-14-/t25-/m1/s1
• InChIKey: OTMFZXLZZIZIQH-CBYYHRJHSA-N
• XLogP: 4.72
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (CID 98075580) is 3-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)ccc4C)o3)c(=O)n2[C@@H]1c1ccccc1Cl.

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

The InChIKey is OTMFZXLZZIZIQH-CBYYHRJHSA-N. The full InChI is InChI=1S/C29H23ClN2O6S/c1-4-37-28(36)24-16(3)31-29-32(25(24)19-7-5-6-8-21(19)30)26(33)23(39-29)14-18-11-12-22(38-18)20-13-17(27(34)35)10-9-15(20)2/h5-14,25H,4H2,1-3H3,(H,34,35)/b23-14-/t25-/m1/s1.

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

3-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 563.03 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 98075580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).