methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate

C30H26N2O4S — CID 21376947

About methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate

methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate (PubChem CID 21376947) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate
• PubChem CID: 21376947
• Molecular Formula: C30H26N2O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.16
• IUPAC Name: methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate
• SMILES: COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)c2C)c1
• InChI: InChI=1S/C30H26N2O4S/c1-18-12-13-22(29(34)36-4)15-26(18)32-19(2)14-24(20(32)3)16-27-28(33)31(30(35)37-27)17-23-10-7-9-21-8-5-6-11-25(21)23/h5-16H,17H2,1-4H3/b27-16+
• InChIKey: KGEDHEYAKCQMGD-JVWAILMASA-N
• XLogP: 6.58
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate?

The IUPAC name of methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate (CID 21376947) is methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate.

What is the SMILES notation for methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate?

The canonical SMILES for methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)c2C)c1.

What is the InChIKey of methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate?

The InChIKey is KGEDHEYAKCQMGD-JVWAILMASA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-18-12-13-22(29(34)36-4)15-26(18)32-19(2)14-24(20(32)3)16-27-28(33)31(30(35)37-27)17-23-10-7-9-21-8-5-6-11-25(21)23/h5-16H,17H2,1-4H3/b27-16+.

What are the key properties of methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate?

methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate has a molecular weight of 510.62 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2,5-dimethyl-3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate is sourced from PubChem (CID 21376947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).