2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide

C24H21N3O2S2 — CID 4585278

IUPAC2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)c1ccccc1
InChIInChI=1S/C24H21N3O2S2/c1-16(17-7-3-2-4-8-17)26-23(29)15-30-24-27-20-12-11-19(13-22(20)31-24)25-14-18-9-5-6-10-21(18)28/h2-14,16,28H,15H2,1H3,(H,26,29)/b25-14+
InChIKeyJDVSIHZJXICDCV-AFUMVMLFSA-N
MW447.59 g/mol
LogP5.72
Rot. Bonds7

About 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide

2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 4585278) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID4585278
Molecular FormulaC24H21N3O2S2
Molecular Weight447.59 g/mol
Exact Mass447.11
IUPAC Name2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)c1ccccc1
InChIInChI=1S/C24H21N3O2S2/c1-16(17-7-3-2-4-8-17)26-23(29)15-30-24-27-20-12-11-19(13-22(20)31-24)25-14-18-9-5-6-10-21(18)28/h2-14,16,28H,15H2,1H3,(H,26,29)/b25-14+
InChIKeyJDVSIHZJXICDCV-AFUMVMLFSA-N
XLogP5.72
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 4585278) is 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)c1ccccc1.
What is the InChIKey of 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is JDVSIHZJXICDCV-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H21N3O2S2/c1-16(17-7-3-2-4-8-17)26-23(29)15-30-24-27-20-12-11-19(13-22(20)31-24)25-14-18-9-5-6-10-21(18)28/h2-14,16,28H,15H2,1H3,(H,26,29)/b25-14+.
What are the key properties of 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 447.59 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4585278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).