methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate

C13H13NO3S — CID 77074451

IUPACmethyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1nc2ccccc2o1
InChIInChI=1S/C13H13NO3S/c1-9(12(15)16-2)7-8-18-13-14-10-5-3-4-6-11(10)17-13/h3-7H,8H2,1-2H3
InChIKeyZATJZCLYAUNVGV-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.04
Rot. Bonds4

About methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate

methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate (PubChem CID 77074451) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate
PubChem CID77074451
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namemethyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1nc2ccccc2o1
InChIInChI=1S/C13H13NO3S/c1-9(12(15)16-2)7-8-18-13-14-10-5-3-4-6-11(10)17-13/h3-7H,8H2,1-2H3
InChIKeyZATJZCLYAUNVGV-UHFFFAOYSA-N
XLogP3.04
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 77461110
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135715721
1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
CID 5333015
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 7182405
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
CID 7836277
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 71296692

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate (CID 77074451) is methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate is COC(=O)C(C)=CCSc1nc2ccccc2o1.
What is the InChIKey of methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate?
The InChIKey is ZATJZCLYAUNVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-9(12(15)16-2)7-8-18-13-14-10-5-3-4-6-11(10)17-13/h3-7H,8H2,1-2H3.
What are the key properties of methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate?
methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate has a molecular weight of 263.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate is sourced from PubChem (CID 77074451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).