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

C24H19F4N3O3S — CID 24852521

IUPAC(3Z)-1-benzyl-1-but-2-ynyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
SMILESCC#CCN(Cc1ccccc1)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C24H19F4N3O3S/c1-3-4-12-30(15-17-8-6-5-7-9-17)21(32)29-22-31(14-16(2)35-22)18-10-11-19-20(13-18)34-24(27,28)23(25,26)33-19/h5-11,13-14H,12,15H2,1-2H3/b29-22-
InChIKeyZVJKEGYPAQYNGE-IADYIPOJSA-N
MW505.49 g/mol
LogP5.35
Rot. Bonds4

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

(3Z)-1-benzyl-1-but-2-ynyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (PubChem CID 24852521) has the molecular formula C24H19F4N3O3S and a molecular weight of 505.49 g/mol. Its IUPAC name is (3Z)-1-benzyl-1-but-2-ynyl-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-benzyl-1-but-2-ynyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
PubChem CID24852521
Molecular FormulaC24H19F4N3O3S
Molecular Weight505.49 g/mol
Exact Mass505.11
IUPAC Name(3Z)-1-benzyl-1-but-2-ynyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
SMILESCC#CCN(Cc1ccccc1)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C24H19F4N3O3S/c1-3-4-12-30(15-17-8-6-5-7-9-17)21(32)29-22-31(14-16(2)35-22)18-10-11-19-20(13-18)34-24(27,28)23(25,26)33-19/h5-11,13-14H,12,15H2,1-2H3/b29-22-
InChIKeyZVJKEGYPAQYNGE-IADYIPOJSA-N
XLogP5.35
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-1-but-2-ynyl-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-benzyl-1-but-2-ynyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (CID 24852521) is (3Z)-1-benzyl-1-but-2-ynyl-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-benzyl-1-but-2-ynyl-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-benzyl-1-but-2-ynyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea is CC#CCN(Cc1ccccc1)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of (3Z)-1-benzyl-1-but-2-ynyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
The InChIKey is ZVJKEGYPAQYNGE-IADYIPOJSA-N. The full InChI is InChI=1S/C24H19F4N3O3S/c1-3-4-12-30(15-17-8-6-5-7-9-17)21(32)29-22-31(14-16(2)35-22)18-10-11-19-20(13-18)34-24(27,28)23(25,26)33-19/h5-11,13-14H,12,15H2,1-2H3/b29-22-.
What are the key properties of (3Z)-1-benzyl-1-but-2-ynyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
(3Z)-1-benzyl-1-but-2-ynyl-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 505.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-1-but-2-ynyl-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 24852521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).