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

C31H29N3O6S — CID 126003074

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

3-[5-[(Z)-[(5S)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 126003074) has the molecular formula C31H29N3O6S and a molecular weight of 571.66 g/mol. Its IUPAC name is 3-[5-[(Z)-[(5S)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[(5S)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• PubChem CID: 126003074
• Molecular Formula: C31H29N3O6S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.18
• IUPAC Name: 3-[5-[(Z)-[(5S)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C31H29N3O6S/c1-6-39-30(38)26-18(3)32-31-34(27(26)19-10-12-20(13-11-19)33(4)5)28(35)25(41-31)16-21-14-15-24(40-21)22-8-7-9-23(17(22)2)29(36)37/h7-16,27H,6H2,1-5H3,(H,36,37)/b25-16-/t27-/m0/s1
• InChIKey: PENAQWKTUJSXFK-BIWBSIMWSA-N
• XLogP: 4.13
• TPSA: 114.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(Z)-[(5S)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 126003074) is 3-[5-[(Z)-[(5S)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[(Z)-[(5S)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is PENAQWKTUJSXFK-BIWBSIMWSA-N. The full InChI is InChI=1S/C31H29N3O6S/c1-6-39-30(38)26-18(3)32-31-34(27(26)19-10-12-20(13-11-19)33(4)5)28(35)25(41-31)16-21-14-15-24(40-21)22-8-7-9-23(17(22)2)29(36)37/h7-16,27H,6H2,1-5H3,(H,36,37)/b25-16-/t27-/m0/s1.

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

3-[5-[(Z)-[(5S)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 571.66 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[(5S)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 126003074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).