methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C26H22ClN3O4S3 — CID 6203011

About methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 6203011) has the molecular formula C26H22ClN3O4S3 and a molecular weight of 572.13 g/mol. Its IUPAC name is methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 6203011
• Molecular Formula: C26H22ClN3O4S3
• Molecular Weight: 572.13 g/mol
• Exact Mass: 571.05
• IUPAC Name: methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ncc(Cc4ccccc4Cl)s3)C2=O)cc1
• InChI: InChI=1S/C26H22ClN3O4S3/c1-34-24(33)17-10-8-16(9-11-17)13-21-23(32)30(26(35)37-21)12-4-7-22(31)29-25-28-15-19(36-25)14-18-5-2-3-6-20(18)27/h2-3,5-6,8-11,13,15H,4,7,12,14H2,1H3,(H,28,29,31)/b21-13-
• InChIKey: KFRHZDMSUSQWGP-BKUYFWCQSA-N
• XLogP: 5.79
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.13
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 6203011) is methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ncc(Cc4ccccc4Cl)s3)C2=O)cc1.

What is the InChIKey of methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is KFRHZDMSUSQWGP-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H22ClN3O4S3/c1-34-24(33)17-10-8-16(9-11-17)13-21-23(32)30(26(35)37-21)12-4-7-22(31)29-25-28-15-19(36-25)14-18-5-2-3-6-20(18)27/h2-3,5-6,8-11,13,15H,4,7,12,14H2,1H3,(H,28,29,31)/b21-13-.

What are the key properties of methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 572.13 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[3-[4-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 6203011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).