2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C31H28N4O3S2 — CID 126389539

About 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 126389539) has the molecular formula C31H28N4O3S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 126389539
• Molecular Formula: C31H28N4O3S2
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.16
• IUPAC Name: 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3cccnc3)C2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C31H28N4O3S2/c1-19-15-22(20(2)35(19)29-27(30(37)38)24-12-6-7-13-25(24)39-29)16-26-28(36)34(18-21-9-8-14-32-17-21)31(40-26)33-23-10-4-3-5-11-23/h3-5,8-11,14-17H,6-7,12-13,18H2,1-2H3,(H,37,38)/b26-16-,33-31-
• InChIKey: HVTLXFVWWRRKCU-CBOIFWCFSA-N
• XLogP: 6.93
• TPSA: 87.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 126389539) is 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3cccnc3)C2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2.

What is the InChIKey of 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The InChIKey is HVTLXFVWWRRKCU-CBOIFWCFSA-N. The full InChI is InChI=1S/C31H28N4O3S2/c1-19-15-22(20(2)35(19)29-27(30(37)38)24-12-6-7-13-25(24)39-29)16-26-28(36)34(18-21-9-8-14-32-17-21)31(40-26)33-23-10-4-3-5-11-23/h3-5,8-11,14-17H,6-7,12-13,18H2,1-2H3,(H,37,38)/b26-16-,33-31-.

What are the key properties of 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 568.72 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dimethyl-3-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 126389539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).