2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C18H15N3O4S2 — CID 6866567

IUPAC2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C18H15N3O4S2/c22-16(11-26-18-20-13-6-2-4-8-15(13)27-18)21-19-9-12-5-1-3-7-14(12)25-10-17(23)24/h1-9H,10-11H2,(H,21,22)(H,23,24)/b19-9+
InChIKeyZLWLKEHEVKGLKC-DJKKODMXSA-N
MW401.47 g/mol
LogP3.00
Rot. Bonds8

About 2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6866567) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6866567
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC Name2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C18H15N3O4S2/c22-16(11-26-18-20-13-6-2-4-8-15(13)27-18)21-19-9-12-5-1-3-7-14(12)25-10-17(23)24/h1-9H,10-11H2,(H,21,22)(H,23,24)/b19-9+
InChIKeyZLWLKEHEVKGLKC-DJKKODMXSA-N
XLogP3.00
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6866567) is 2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is ZLWLKEHEVKGLKC-DJKKODMXSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c22-16(11-26-18-20-13-6-2-4-8-15(13)27-18)21-19-9-12-5-1-3-7-14(12)25-10-17(23)24/h1-9H,10-11H2,(H,21,22)(H,23,24)/b19-9+.
What are the key properties of 2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 401.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6866567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).