(1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea

C20H17F2N3O3S — CID 24851931

IUPAC(1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N[C@@H](C)c2ccccc2)s1
InChIInChI=1S/C20H17F2N3O3S/c1-12-11-25(15-8-9-16-17(10-15)28-20(21,22)27-16)19(29-12)24-18(26)23-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,23,26)/b24-19-/t13-/m0/s1
InChIKeyNXVFHCGNUACUGO-MSERELCXSA-N
MW417.44 g/mol
LogP4.54
Rot. Bonds3

About (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea

(1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea (PubChem CID 24851931) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name(1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea
PubChem CID24851931
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N[C@@H](C)c2ccccc2)s1
InChIInChI=1S/C20H17F2N3O3S/c1-12-11-25(15-8-9-16-17(10-15)28-20(21,22)27-16)19(29-12)24-18(26)23-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,23,26)/b24-19-/t13-/m0/s1
InChIKeyNXVFHCGNUACUGO-MSERELCXSA-N
XLogP4.54
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea (CID 24851931) is (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea is Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N[C@@H](C)c2ccccc2)s1.
What is the InChIKey of (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is NXVFHCGNUACUGO-MSERELCXSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-12-11-25(15-8-9-16-17(10-15)28-20(21,22)27-16)19(29-12)24-18(26)23-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,23,26)/b24-19-/t13-/m0/s1.
What are the key properties of (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea?
(1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 417.44 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 24851931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).