(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea

C22H21F2N3O3S — CID 24851811

IUPAC(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(Cc2ccccc2)C(C)C)s1
InChIInChI=1S/C22H21F2N3O3S/c1-14(2)26(13-16-7-5-4-6-8-16)20(28)25-21-27(12-15(3)31-21)17-9-10-18-19(11-17)30-22(23,24)29-18/h4-12,14H,13H2,1-3H3/b25-21-
InChIKeyLSRAGHDBMBQVBL-DAFNUICNSA-N
MW445.49 g/mol
LogP5.10
Rot. Bonds4

About (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea

(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea (PubChem CID 24851811) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea
PubChem CID24851811
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(Cc2ccccc2)C(C)C)s1
InChIInChI=1S/C22H21F2N3O3S/c1-14(2)26(13-16-7-5-4-6-8-16)20(28)25-21-27(12-15(3)31-21)17-9-10-18-19(11-17)30-22(23,24)29-18/h4-12,14H,13H2,1-3H3/b25-21-
InChIKeyLSRAGHDBMBQVBL-DAFNUICNSA-N
XLogP5.10
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(phenylmethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide
CID 3243779
1-Benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711314
N-(benzo[d][1,3]dioxol-5-yl)-2-((6-methyl-4-oxo-3-phenethyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 5084818
(7Z)-3-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1154615
(7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1038780
(Z)-3-(benzo[d][1,3]dioxol-5-yl)-7-(3-methoxybenzylidene)-3,4-dihydro-2H-thiazolo[3,2-a][1,3,5]triazin-6(7H)-one
CID 1939457
(7Z)-3-(3,4-dimethoxyphenyl)-7-[(2E)-3-phenylprop-2-en-1-ylidene]-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one
CID 1973180
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-benzyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 20902213
1-(1-Benzylpyrrolidin-3-yl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 53511247
(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1,1-dimethylurea
CID 23642325
(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea
CID 24851693
(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea
CID 24851694

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea?
The IUPAC name of (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea (CID 24851811) is (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea.
What is the SMILES notation for (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea?
The canonical SMILES for (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea is Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(Cc2ccccc2)C(C)C)s1.
What is the InChIKey of (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea?
The InChIKey is LSRAGHDBMBQVBL-DAFNUICNSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-14(2)26(13-16-7-5-4-6-8-16)20(28)25-21-27(12-15(3)31-21)17-9-10-18-19(11-17)30-22(23,24)29-18/h4-12,14H,13H2,1-3H3/b25-21-.
What are the key properties of (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea?
(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea has a molecular weight of 445.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-propan-2-ylurea is sourced from PubChem (CID 24851811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).