(5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H19Cl6N5O4S3 — CID 59986147

About (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 59986147) has the molecular formula C27H19Cl6N5O4S3 and a molecular weight of 786.40 g/mol. Its IUPAC name is (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 59986147
• Molecular Formula: C27H19Cl6N5O4S3
• Molecular Weight: 786.40 g/mol
• Exact Mass: 782.87
• IUPAC Name: (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1/C(=C2\SC(=S)N(OCCOCCC(=O)c3ccc(-c4nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n4)cc3)C2=O)Sc2ccccc21
• InChI: InChI=1S/C27H19Cl6N5O4S3/c1-37-16-4-2-3-5-18(16)44-22(37)19-21(40)38(25(43)45-19)42-13-12-41-11-10-17(39)14-6-8-15(9-7-14)20-34-23(26(28,29)30)36-24(35-20)27(31,32)33/h2-9H,10-13H2,1H3/b22-19+
• InChIKey: UCGNGUMYCWFPSA-ZBJSNUHESA-N
• XLogP: 7.98
• TPSA: 97.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.40
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 59986147) is (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CN1/C(=C2\SC(=S)N(OCCOCCC(=O)c3ccc(-c4nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n4)cc3)C2=O)Sc2ccccc21.

What is the InChIKey of (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UCGNGUMYCWFPSA-ZBJSNUHESA-N. The full InChI is InChI=1S/C27H19Cl6N5O4S3/c1-37-16-4-2-3-5-18(16)44-22(37)19-21(40)38(25(43)45-19)42-13-12-41-11-10-17(39)14-6-8-15(9-7-14)20-34-23(26(28,29)30)36-24(35-20)27(31,32)33/h2-9H,10-13H2,1H3/b22-19+.

What are the key properties of (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 786.40 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-[3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-oxopropoxy]ethoxy]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 59986147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).