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

C22H19F4N3O3S — CID 24852522

IUPAC(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)NC(C)(C)c2ccccc2)s1
InChIInChI=1S/C22H19F4N3O3S/c1-13-12-29(15-9-10-16-17(11-15)32-22(25,26)21(23,24)31-16)19(33-13)27-18(30)28-20(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,28,30)/b27-19-
InChIKeyVKAMYDZRXBONCA-DIBXZPPDSA-N
MW481.47 g/mol
LogP5.35
Rot. Bonds3

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

(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea (PubChem CID 24852522) has the molecular formula C22H19F4N3O3S and a molecular weight of 481.47 g/mol. Its IUPAC name is (1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea
PubChem CID24852522
Molecular FormulaC22H19F4N3O3S
Molecular Weight481.47 g/mol
Exact Mass481.11
IUPAC Name(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)NC(C)(C)c2ccccc2)s1
InChIInChI=1S/C22H19F4N3O3S/c1-13-12-29(15-9-10-16-17(11-15)32-22(25,26)21(23,24)31-16)19(33-13)27-18(30)28-20(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,28,30)/b27-19-
InChIKeyVKAMYDZRXBONCA-DIBXZPPDSA-N
XLogP5.35
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea?
The IUPAC name of (1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea (CID 24852522) is (1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea.
What is the SMILES notation for (1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea?
The canonical SMILES for (1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea is Cc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)NC(C)(C)c2ccccc2)s1.
What is the InChIKey of (1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea?
The InChIKey is VKAMYDZRXBONCA-DIBXZPPDSA-N. The full InChI is InChI=1S/C22H19F4N3O3S/c1-13-12-29(15-9-10-16-17(11-15)32-22(25,26)21(23,24)31-16)19(33-13)27-18(30)28-20(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,28,30)/b27-19-.
What are the key properties of (1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea?
(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea has a molecular weight of 481.47 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea is sourced from PubChem (CID 24852522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).