N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide

C23H27N3O4S — CID 25442490

IUPACN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)CCCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C23H27N3O4S/c1-3-4-14-30-18-13-12-16(15-19(18)29-2)23(28)26-25-21(27)10-7-11-22-24-17-8-5-6-9-20(17)31-22/h5-6,8-9,12-13,15H,3-4,7,10-11,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyWBSLKTCWQRAAAB-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.27
Rot. Bonds10

About N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide

N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide (PubChem CID 25442490) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide
PubChem CID25442490
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)CCCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C23H27N3O4S/c1-3-4-14-30-18-13-12-16(15-19(18)29-2)23(28)26-25-21(27)10-7-11-22-24-17-8-5-6-9-20(17)31-22/h5-6,8-9,12-13,15H,3-4,7,10-11,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyWBSLKTCWQRAAAB-UHFFFAOYSA-N
XLogP4.27
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide
CID 25443132
N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
CID 8882733
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide
CID 32932403
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
N'-[4-(4-acetylphenoxy)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 35781657
4-butoxy-3-methoxy-N'-[3-(3,4,5-trimethoxyphenyl)propanoyl]benzohydrazide
CID 30317919
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
4-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]butanamide
CID 46427440
N'-(4-butoxy-3-methoxybenzoyl)naphthalene-1-carbohydrazide
CID 26621633
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide?
The IUPAC name of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide (CID 25442490) is N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide.
What is the SMILES notation for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide?
The canonical SMILES for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide is CCCCOc1ccc(C(=O)NNC(=O)CCCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide?
The InChIKey is WBSLKTCWQRAAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-4-14-30-18-13-12-16(15-19(18)29-2)23(28)26-25-21(27)10-7-11-22-24-17-8-5-6-9-20(17)31-22/h5-6,8-9,12-13,15H,3-4,7,10-11,14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide?
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide has a molecular weight of 441.55 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide is sourced from PubChem (CID 25442490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).