(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea

C16H17F2N3O4S — CID 24851809

IUPAC(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea
SMILESCOCCN(C)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H17F2N3O4S/c1-10-9-21(15(26-10)19-14(22)20(2)6-7-23-3)11-4-5-12-13(8-11)25-16(17,18)24-12/h4-5,8-9H,6-7H2,1-3H3/b19-15-
InChIKeyVQDKBBAAWXXDDG-CYVLTUHYSA-N
MW385.39 g/mol
LogP2.77
Rot. Bonds4

About (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea (PubChem CID 24851809) has the molecular formula C16H17F2N3O4S and a molecular weight of 385.39 g/mol. Its IUPAC name is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea.

Molecular Properties

Compound Name(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea
PubChem CID24851809
Molecular FormulaC16H17F2N3O4S
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC Name(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea
SMILESCOCCN(C)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H17F2N3O4S/c1-10-9-21(15(26-10)19-14(22)20(2)6-7-23-3)11-4-5-12-13(8-11)25-16(17,18)24-12/h4-5,8-9H,6-7H2,1-3H3/b19-15-
InChIKeyVQDKBBAAWXXDDG-CYVLTUHYSA-N
XLogP2.77
TPSA65.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea?
The IUPAC name of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea (CID 24851809) is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea.
What is the SMILES notation for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea?
The canonical SMILES for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea is COCCN(C)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea?
The InChIKey is VQDKBBAAWXXDDG-CYVLTUHYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S/c1-10-9-21(15(26-10)19-14(22)20(2)6-7-23-3)11-4-5-12-13(8-11)25-16(17,18)24-12/h4-5,8-9H,6-7H2,1-3H3/b19-15-.
What are the key properties of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea?
(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea has a molecular weight of 385.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-methoxyethyl)-1-methylurea is sourced from PubChem (CID 24851809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).