[5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate

C15H18FN5O5S — CID 142811455

IUPAC[5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate
SMILESCC/C(F)=C/N(C(=O)N(C=O)N=[N+]=[N-])c1ccc(COC(=O)C(C)(C)S)o1
InChIInChI=1S/C15H18FN5O5S/c1-4-10(16)7-20(14(24)21(9-22)19-18-17)12-6-5-11(26-12)8-25-13(23)15(2,3)27/h5-7,9,27H,4,8H2,1-3H3/b10-7-
InChIKeyOPTIPQYNRMTAAS-YFHOEESVSA-N
MW399.40 g/mol
LogP3.86
Rot. Bonds8

About [5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate

[5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate (PubChem CID 142811455) has the molecular formula C15H18FN5O5S and a molecular weight of 399.40 g/mol. Its IUPAC name is [5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate.

Molecular Properties

Compound Name[5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate
PubChem CID142811455
Molecular FormulaC15H18FN5O5S
Molecular Weight399.40 g/mol
Exact Mass399.10
IUPAC Name[5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate
SMILESCC/C(F)=C/N(C(=O)N(C=O)N=[N+]=[N-])c1ccc(COC(=O)C(C)(C)S)o1
InChIInChI=1S/C15H18FN5O5S/c1-4-10(16)7-20(14(24)21(9-22)19-18-17)12-6-5-11(26-12)8-25-13(23)15(2,3)27/h5-7,9,27H,4,8H2,1-3H3/b10-7-
InChIKeyOPTIPQYNRMTAAS-YFHOEESVSA-N
XLogP3.86
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate?
The IUPAC name of [5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate (CID 142811455) is [5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate.
What is the SMILES notation for [5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate?
The canonical SMILES for [5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate is CC/C(F)=C/N(C(=O)N(C=O)N=[N+]=[N-])c1ccc(COC(=O)C(C)(C)S)o1.
What is the InChIKey of [5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate?
The InChIKey is OPTIPQYNRMTAAS-YFHOEESVSA-N. The full InChI is InChI=1S/C15H18FN5O5S/c1-4-10(16)7-20(14(24)21(9-22)19-18-17)12-6-5-11(26-12)8-25-13(23)15(2,3)27/h5-7,9,27H,4,8H2,1-3H3/b10-7-.
What are the key properties of [5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate?
[5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate has a molecular weight of 399.40 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[azido(formyl)carbamoyl]-[(Z)-2-fluorobut-1-enyl]amino]furan-2-yl]methyl 2-methyl-2-sulfanylpropanoate is sourced from PubChem (CID 142811455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).