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

C21H17F4N3O3S — CID 24852736

IUPAC(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-[(1R)-1-phenylethyl]urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)N[C@H](C)c2ccccc2)s1
InChIInChI=1S/C21H17F4N3O3S/c1-12-11-28(15-8-9-16-17(10-15)31-21(24,25)20(22,23)30-16)19(32-12)27-18(29)26-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,26,29)/b27-19-/t13-/m1/s1
InChIKeyXIXNPOFNXFDJTO-UKAFKNFTSA-N
MW467.44 g/mol
LogP5.18
Rot. Bonds3

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

(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-[(1R)-1-phenylethyl]urea (PubChem CID 24852736) has the molecular formula C21H17F4N3O3S and a molecular weight of 467.44 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-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]urea
PubChem CID24852736
Molecular FormulaC21H17F4N3O3S
Molecular Weight467.44 g/mol
Exact Mass467.09
IUPAC Name(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-[(1R)-1-phenylethyl]urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)N[C@H](C)c2ccccc2)s1
InChIInChI=1S/C21H17F4N3O3S/c1-12-11-28(15-8-9-16-17(10-15)31-21(24,25)20(22,23)30-16)19(32-12)27-18(29)26-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,26,29)/b27-19-/t13-/m1/s1
InChIKeyXIXNPOFNXFDJTO-UKAFKNFTSA-N
XLogP5.18
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.18
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-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]urea (CID 24852736) is (1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]urea is Cc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)N[C@H](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-[(1R)-1-phenylethyl]urea?
The InChIKey is XIXNPOFNXFDJTO-UKAFKNFTSA-N. The full InChI is InChI=1S/C21H17F4N3O3S/c1-12-11-28(15-8-9-16-17(10-15)31-21(24,25)20(22,23)30-16)19(32-12)27-18(29)26-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,26,29)/b27-19-/t13-/m1/s1.
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-[(1R)-1-phenylethyl]urea?
(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 467.44 g/mol, XLogP of 5.18, 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-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 24852736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).