3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide

C20H21N3O3S — CID 27569374

IUPAC3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)CCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C20H21N3O3S/c1-13-7-8-15(11-14(13)2)26-12-19(25)23-22-18(24)9-10-20-21-16-5-3-4-6-17(16)27-20/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyBHTGZOLFYBILIZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.07
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide

3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide (PubChem CID 27569374) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
PubChem CID27569374
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)CCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C20H21N3O3S/c1-13-7-8-15(11-14(13)2)26-12-19(25)23-22-18(24)9-10-20-21-16-5-3-4-6-17(16)27-20/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyBHTGZOLFYBILIZ-UHFFFAOYSA-N
XLogP3.07
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N'-[2-(2-fluorophenoxy)acetyl]propanehydrazide
CID 9472025
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide
CID 5007614
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid
CID 119231471
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide
CID 9323419
2-(3-acetylphenoxy)-N-[2-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 25494031
N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
CID 9472811
3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7980639
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
CID 7978198
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 86912815

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide (CID 27569374) is 3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide is Cc1ccc(OCC(=O)NNC(=O)CCc2nc3ccccc3s2)cc1C.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide?
The InChIKey is BHTGZOLFYBILIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-7-8-15(11-14(13)2)26-12-19(25)23-22-18(24)9-10-20-21-16-5-3-4-6-17(16)27-20/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide?
3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide has a molecular weight of 383.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide is sourced from PubChem (CID 27569374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).