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

C18H19F4N3O4S — CID 24852630

IUPAC(3Z)-1-(1-methoxybutan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
SMILESCCC(COC)NC(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C18H19F4N3O4S/c1-4-11(9-27-3)23-15(26)24-16-25(8-10(2)30-16)12-5-6-13-14(7-12)29-18(21,22)17(19,20)28-13/h5-8,11H,4,9H2,1-3H3,(H,23,26)/b24-16-
InChIKeyNUHYHDWMHSFKLZ-JLPGSUDCSA-N
MW449.43 g/mol
LogP3.84
Rot. Bonds5

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

(3Z)-1-(1-methoxybutan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (PubChem CID 24852630) has the molecular formula C18H19F4N3O4S and a molecular weight of 449.43 g/mol. Its IUPAC name is (3Z)-1-(1-methoxybutan-2-yl)-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-methoxybutan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
PubChem CID24852630
Molecular FormulaC18H19F4N3O4S
Molecular Weight449.43 g/mol
Exact Mass449.10
IUPAC Name(3Z)-1-(1-methoxybutan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
SMILESCCC(COC)NC(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C18H19F4N3O4S/c1-4-11(9-27-3)23-15(26)24-16-25(8-10(2)30-16)12-5-6-13-14(7-12)29-18(21,22)17(19,20)28-13/h5-8,11H,4,9H2,1-3H3,(H,23,26)/b24-16-
InChIKeyNUHYHDWMHSFKLZ-JLPGSUDCSA-N
XLogP3.84
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3Z)-1-(1-methoxybutan-2-yl)-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-methoxybutan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (CID 24852630) is (3Z)-1-(1-methoxybutan-2-yl)-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-methoxybutan-2-yl)-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-methoxybutan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea is CCC(COC)NC(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of (3Z)-1-(1-methoxybutan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
The InChIKey is NUHYHDWMHSFKLZ-JLPGSUDCSA-N. The full InChI is InChI=1S/C18H19F4N3O4S/c1-4-11(9-27-3)23-15(26)24-16-25(8-10(2)30-16)12-5-6-13-14(7-12)29-18(21,22)17(19,20)28-13/h5-8,11H,4,9H2,1-3H3,(H,23,26)/b24-16-.
What are the key properties of (3Z)-1-(1-methoxybutan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
(3Z)-1-(1-methoxybutan-2-yl)-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 449.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(1-methoxybutan-2-yl)-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 24852630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).