2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide

C17H11N5O5S — CID 3451445

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
SMILESO=C(CSc1nc2ccccc2o1)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H11N5O5S/c23-14(8-28-17-19-12-3-1-2-4-13(12)27-17)20-21-15-10-7-9(22(25)26)5-6-11(10)18-16(15)24/h1-7,18,24H,8H2/b21-20+
InChIKeyKFGVCJSRNLQLOA-QZQOTICOSA-N
MW397.37 g/mol
LogP4.33
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide (PubChem CID 3451445) has the molecular formula C17H11N5O5S and a molecular weight of 397.37 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
PubChem CID3451445
Molecular FormulaC17H11N5O5S
Molecular Weight397.37 g/mol
Exact Mass397.05
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
SMILESO=C(CSc1nc2ccccc2o1)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H11N5O5S/c23-14(8-28-17-19-12-3-1-2-4-13(12)27-17)20-21-15-10-7-9(22(25)26)5-6-11(10)18-16(15)24/h1-7,18,24H,8H2/b21-20+
InChIKeyKFGVCJSRNLQLOA-QZQOTICOSA-N
XLogP4.33
TPSA146.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_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 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide (CID 3451445) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide is O=C(CSc1nc2ccccc2o1)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?
The InChIKey is KFGVCJSRNLQLOA-QZQOTICOSA-N. The full InChI is InChI=1S/C17H11N5O5S/c23-14(8-28-17-19-12-3-1-2-4-13(12)27-17)20-21-15-10-7-9(22(25)26)5-6-11(10)18-16(15)24/h1-7,18,24H,8H2/b21-20+.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide has a molecular weight of 397.37 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 3451445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).