(3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea

C24H23F4N3O4S — CID 24852519

About (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea

(3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (PubChem CID 24852519) has the molecular formula C24H23F4N3O4S and a molecular weight of 525.52 g/mol. Its IUPAC name is (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
• PubChem CID: 24852519
• Molecular Formula: C24H23F4N3O4S
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.13
• IUPAC Name: (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
• SMILES: CCOc1ccc(C(C)N(C)C(=O)/N=c2\sc(C)cn2-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
• InChI: InChI=1S/C24H23F4N3O4S/c1-5-33-18-9-6-16(7-10-18)15(3)30(4)21(32)29-22-31(13-14(2)36-22)17-8-11-19-20(12-17)35-24(27,28)23(25,26)34-19/h6-13,15H,5H2,1-4H3/b29-22-
• InChIKey: SOUZVOQWYGSAEX-IADYIPOJSA-N
• XLogP: 5.92
• TPSA: 65.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?

The IUPAC name of (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (CID 24852519) is (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea is CCOc1ccc(C(C)N(C)C(=O)/N=c2\sc(C)cn2-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.

What is the InChIKey of (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?

The InChIKey is SOUZVOQWYGSAEX-IADYIPOJSA-N. The full InChI is InChI=1S/C24H23F4N3O4S/c1-5-33-18-9-6-16(7-10-18)15(3)30(4)21(32)29-22-31(13-14(2)36-22)17-8-11-19-20(12-17)35-24(27,28)23(25,26)34-19/h6-13,15H,5H2,1-4H3/b29-22-.

What are the key properties of (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?

(3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 525.52 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 24852519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).