methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate

C19H15N3O4S — CID 136867216

IUPACmethyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/Nc1ccc(-c2nc3ccccc3o2)c(O)c1)SC
InChIInChI=1S/C19H15N3O4S/c1-25-19(24)13(10-20)18(27-2)21-11-7-8-12(15(23)9-11)17-22-14-5-3-4-6-16(14)26-17/h3-9,21,23H,1-2H3/b18-13-
InChIKeySCAIMRBISBUKPX-AQTBWJFISA-N
MW381.41 g/mol
LogP3.88
Rot. Bonds5

About methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate

methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate (PubChem CID 136867216) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate
PubChem CID136867216
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Namemethyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/Nc1ccc(-c2nc3ccccc3o2)c(O)c1)SC
InChIInChI=1S/C19H15N3O4S/c1-25-19(24)13(10-20)18(27-2)21-11-7-8-12(15(23)9-11)17-22-14-5-3-4-6-16(14)26-17/h3-9,21,23H,1-2H3/b18-13-
InChIKeySCAIMRBISBUKPX-AQTBWJFISA-N
XLogP3.88
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 1345433
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-phenoxyacetamide
CID 1123594
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1207653
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]pyridine-3-carboxamide
CID 4088215
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide
CID 709599
4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068
N-[3-hydroxy-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]acetamide
CID 135658749
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-(4-bromophenoxy)acetamide
CID 1362317
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-(furan-2-yl)prop-2-enamide
CID 171138075
N-[3-hydroxy-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 135654760
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate?
The IUPAC name of methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate (CID 136867216) is methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate is COC(=O)/C(C#N)=C(/Nc1ccc(-c2nc3ccccc3o2)c(O)c1)SC.
What is the InChIKey of methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate?
The InChIKey is SCAIMRBISBUKPX-AQTBWJFISA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-25-19(24)13(10-20)18(27-2)21-11-7-8-12(15(23)9-11)17-22-14-5-3-4-6-16(14)26-17/h3-9,21,23H,1-2H3/b18-13-.
What are the key properties of methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate?
methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate has a molecular weight of 381.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[4-(1,3-benzoxazol-2-yl)-3-hydroxyanilino]-2-cyano-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 136867216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).