methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate

C13H11F2NO3S — CID 19384301

IUPACmethyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(SCCC=C(F)F)nc2c1
InChIInChI=1S/C13H11F2NO3S/c1-18-12(17)8-4-5-10-9(7-8)16-13(19-10)20-6-2-3-11(14)15/h3-5,7H,2,6H2,1H3
InChIKeyDBGRGWNNUOTAIL-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.88
Rot. Bonds5

About methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate

methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 19384301) has the molecular formula C13H11F2NO3S and a molecular weight of 299.30 g/mol. Its IUPAC name is methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate
PubChem CID19384301
Molecular FormulaC13H11F2NO3S
Molecular Weight299.30 g/mol
Exact Mass299.04
IUPAC Namemethyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(SCCC=C(F)F)nc2c1
InChIInChI=1S/C13H11F2NO3S/c1-18-12(17)8-4-5-10-9(7-8)16-13(19-10)20-6-2-3-11(14)15/h3-5,7H,2,6H2,1H3
InChIKeyDBGRGWNNUOTAIL-UHFFFAOYSA-N
XLogP3.88
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 19384351
2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole
CID 19384246
methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 16764779
2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol
CID 19384259
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole
CID 19384250
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate
CID 129309307
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate (CID 19384301) is methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(SCCC=C(F)F)nc2c1.
What is the InChIKey of methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is DBGRGWNNUOTAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3S/c1-18-12(17)8-4-5-10-9(7-8)16-13(19-10)20-6-2-3-11(14)15/h3-5,7H,2,6H2,1H3.
What are the key properties of methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate?
methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 299.30 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 19384301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).