2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate

C26H17Cl6N5O3S3 — CID 59986156

About 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate

2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate (PubChem CID 59986156) has the molecular formula C26H17Cl6N5O3S3 and a molecular weight of 756.37 g/mol. Its IUPAC name is 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

• Compound Name: 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
• PubChem CID: 59986156
• Molecular Formula: C26H17Cl6N5O3S3
• Molecular Weight: 756.37 g/mol
• Exact Mass: 752.86
• IUPAC Name: 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
• SMILES: CCN1C(=O)/C(=C2\Sc3ccccc3N2CCOC(=O)c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)SC1=S
• InChI: InChI=1S/C26H17Cl6N5O3S3/c1-2-36-19(38)17(43-24(36)41)20-37(15-5-3-4-6-16(15)42-20)11-12-40-21(39)14-9-7-13(8-10-14)18-33-22(25(27,28)29)35-23(34-18)26(30,31)32/h3-10H,2,11-12H2,1H3/b20-17+
• InChIKey: YBWHWENNVXPNRE-LVZFUZTISA-N
• XLogP: 8.01
• TPSA: 88.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.37
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?

The IUPAC name of 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate (CID 59986156) is 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate.

What is the SMILES notation for 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?

The canonical SMILES for 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate is CCN1C(=O)/C(=C2\Sc3ccccc3N2CCOC(=O)c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)SC1=S.

What is the InChIKey of 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?

The InChIKey is YBWHWENNVXPNRE-LVZFUZTISA-N. The full InChI is InChI=1S/C26H17Cl6N5O3S3/c1-2-36-19(38)17(43-24(36)41)20-37(15-5-3-4-6-16(15)42-20)11-12-40-21(39)14-9-7-13(8-10-14)18-33-22(25(27,28)29)35-23(34-18)26(30,31)32/h3-10H,2,11-12H2,1H3/b20-17+.

What are the key properties of 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?

2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate has a molecular weight of 756.37 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 59986156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).