4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid

C17H13N3O4S — CID 6865735

IUPAC4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(CSc1nc2ccccc2o1)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13N3O4S/c21-15(10-25-17-19-13-3-1-2-4-14(13)24-17)20-18-9-11-5-7-12(8-6-11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/b18-9+
InChIKeyALFDSGZRVOTTDY-GIJQJNRQSA-N
MW355.38 g/mol
LogP2.77
Rot. Bonds6

About 4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6865735) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6865735
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(CSc1nc2ccccc2o1)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13N3O4S/c21-15(10-25-17-19-13-3-1-2-4-14(13)24-17)20-18-9-11-5-7-12(8-6-11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/b18-9+
InChIKeyALFDSGZRVOTTDY-GIJQJNRQSA-N
XLogP2.77
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid (CID 6865735) is 4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid is O=C(CSc1nc2ccccc2o1)N/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is ALFDSGZRVOTTDY-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H13N3O4S/c21-15(10-25-17-19-13-3-1-2-4-14(13)24-17)20-18-9-11-5-7-12(8-6-11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/b18-9+.
What are the key properties of 4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 355.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6865735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).