methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate

C15H13N5O4S — CID 71296692

IUPACmethyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1nc(NC(=O)CSc2nc3ccccc3o2)n[nH]1
InChIInChI=1S/C15H13N5O4S/c1-23-13(22)7-6-11-17-14(20-19-11)18-12(21)8-25-15-16-9-4-2-3-5-10(9)24-15/h2-7H,8H2,1H3,(H2,17,18,19,20,21)/b7-6+
InChIKeyCIEFWOLKEFZRQT-VOTSOKGWSA-N
MW359.37 g/mol
LogP1.86
Rot. Bonds6

About methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate

methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate (PubChem CID 71296692) has the molecular formula C15H13N5O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate
PubChem CID71296692
Molecular FormulaC15H13N5O4S
Molecular Weight359.37 g/mol
Exact Mass359.07
IUPAC Namemethyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1nc(NC(=O)CSc2nc3ccccc3o2)n[nH]1
InChIInChI=1S/C15H13N5O4S/c1-23-13(22)7-6-11-17-14(20-19-11)18-12(21)8-25-15-16-9-4-2-3-5-10(9)24-15/h2-7H,8H2,1H3,(H2,17,18,19,20,21)/b7-6+
InChIKeyCIEFWOLKEFZRQT-VOTSOKGWSA-N
XLogP1.86
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 9438955
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7696701
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 26876968
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 38114418
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide
CID 17324972
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 12706412
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 596702
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate
CID 77074451

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate (CID 71296692) is methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate is COC(=O)/C=C/c1nc(NC(=O)CSc2nc3ccccc3o2)n[nH]1.
What is the InChIKey of methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The InChIKey is CIEFWOLKEFZRQT-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13N5O4S/c1-23-13(22)7-6-11-17-14(20-19-11)18-12(21)8-25-15-16-9-4-2-3-5-10(9)24-15/h2-7H,8H2,1H3,(H2,17,18,19,20,21)/b7-6+.
What are the key properties of methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate?
methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate has a molecular weight of 359.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]prop-2-enoate is sourced from PubChem (CID 71296692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).