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

C24H21F4N3O4S — CID 24852298

IUPAC(3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea
SMILESC=CCOc1ccc(CN(C)C(=O)/N=c2\sc(C)cn2-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C24H21F4N3O4S/c1-4-11-33-18-8-5-16(6-9-18)14-30(3)21(32)29-22-31(13-15(2)36-22)17-7-10-19-20(12-17)35-24(27,28)23(25,26)34-19/h4-10,12-13H,1,11,14H2,2-3H3/b29-22-
InChIKeyKHSAONQASQGRSW-IADYIPOJSA-N
MW523.51 g/mol
LogP5.52
Rot. Bonds6

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

(3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea (PubChem CID 24852298) has the molecular formula C24H21F4N3O4S and a molecular weight of 523.51 g/mol. Its IUPAC name is (3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea.

Molecular Properties

Compound Name(3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea
PubChem CID24852298
Molecular FormulaC24H21F4N3O4S
Molecular Weight523.51 g/mol
Exact Mass523.12
IUPAC Name(3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea
SMILESC=CCOc1ccc(CN(C)C(=O)/N=c2\sc(C)cn2-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C24H21F4N3O4S/c1-4-11-33-18-8-5-16(6-9-18)14-30(3)21(32)29-22-31(13-15(2)36-22)17-7-10-19-20(12-17)35-24(27,28)23(25,26)34-19/h4-10,12-13H,1,11,14H2,2-3H3/b29-22-
InChIKeyKHSAONQASQGRSW-IADYIPOJSA-N
XLogP5.52
TPSA65.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea?
The IUPAC name of (3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea (CID 24852298) is (3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea.
What is the SMILES notation for (3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea?
The canonical SMILES for (3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea is C=CCOc1ccc(CN(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-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea?
The InChIKey is KHSAONQASQGRSW-IADYIPOJSA-N. The full InChI is InChI=1S/C24H21F4N3O4S/c1-4-11-33-18-8-5-16(6-9-18)14-30(3)21(32)29-22-31(13-15(2)36-22)17-7-10-19-20(12-17)35-24(27,28)23(25,26)34-19/h4-10,12-13H,1,11,14H2,2-3H3/b29-22-.
What are the key properties of (3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea?
(3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea has a molecular weight of 523.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea is sourced from PubChem (CID 24852298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).