2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C27H27N3O3S2 — CID 137155914

About 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 137155914) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 137155914
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C(=O)O)CCCC5)c3C)S2)c1
• InChI: InChI=1S/C27H27N3O3S2/c1-14-9-15(2)11-19(10-14)28-27-29-24(31)22(35-27)13-18-12-16(3)30(17(18)4)25-23(26(32)33)20-7-5-6-8-21(20)34-25/h9-13H,5-8H2,1-4H3,(H,32,33)(H,28,29,31)/b22-13-
• InChIKey: PTIOSGOBRYOSDH-XKZIYDEJSA-N
• XLogP: 6.24
• TPSA: 83.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 137155914) is 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C(=O)O)CCCC5)c3C)S2)c1.

What is the InChIKey of 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The InChIKey is PTIOSGOBRYOSDH-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-14-9-15(2)11-19(10-14)28-27-29-24(31)22(35-27)13-18-12-16(3)30(17(18)4)25-23(26(32)33)20-7-5-6-8-21(20)34-25/h9-13H,5-8H2,1-4H3,(H,32,33)(H,28,29,31)/b22-13-.

What are the key properties of 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 505.67 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 137155914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).