1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea

C16H17F2N3O5S — CID 25050874

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
SMILESCOCCOCc1csc(NC(=O)NCc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C16H17F2N3O5S/c1-23-4-5-24-8-11-9-27-15(20-11)21-14(22)19-7-10-2-3-12-13(6-10)26-16(17,18)25-12/h2-3,6,9H,4-5,7-8H2,1H3,(H2,19,20,21,22)
InChIKeyXTSSJWNOURPMSG-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.95
Rot. Bonds8

About 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea

1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea (PubChem CID 25050874) has the molecular formula C16H17F2N3O5S and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
PubChem CID25050874
Molecular FormulaC16H17F2N3O5S
Molecular Weight401.39 g/mol
Exact Mass401.09
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
SMILESCOCCOCc1csc(NC(=O)NCc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C16H17F2N3O5S/c1-23-4-5-24-8-11-9-27-15(20-11)21-14(22)19-7-10-2-3-12-13(6-10)26-16(17,18)25-12/h2-3,6,9H,4-5,7-8H2,1H3,(H2,19,20,21,22)
InChIKeyXTSSJWNOURPMSG-UHFFFAOYSA-N
XLogP2.95
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea (CID 25050874) is 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea is COCCOCc1csc(NC(=O)NCc2ccc3c(c2)OC(F)(F)O3)n1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is XTSSJWNOURPMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O5S/c1-23-4-5-24-8-11-9-27-15(20-11)21-14(22)19-7-10-2-3-12-13(6-10)26-16(17,18)25-12/h2-3,6,9H,4-5,7-8H2,1H3,(H2,19,20,21,22).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea?
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 401.39 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25050874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).