N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide

C22H25N3O4S — CID 25443132

IUPACN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide
SMILESCCCOc1ccc(C(=O)NNC(=O)CCCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H25N3O4S/c1-3-13-29-17-12-11-15(14-18(17)28-2)22(27)25-24-20(26)9-6-10-21-23-16-7-4-5-8-19(16)30-21/h4-5,7-8,11-12,14H,3,6,9-10,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyFJXOCTYPLJUZLZ-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.88
Rot. Bonds9

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

N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide (PubChem CID 25443132) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide.

Molecular Properties

Compound NameN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide
PubChem CID25443132
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide
SMILESCCCOc1ccc(C(=O)NNC(=O)CCCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H25N3O4S/c1-3-13-29-17-12-11-15(14-18(17)28-2)22(27)25-24-20(26)9-6-10-21-23-16-7-4-5-8-19(16)30-21/h4-5,7-8,11-12,14H,3,6,9-10,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyFJXOCTYPLJUZLZ-UHFFFAOYSA-N
XLogP3.88
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 25442490
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-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
CID 8882733
N'-(3-methoxy-4-propoxybenzoyl)quinoline-2-carbohydrazide
CID 26621825
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
N-[4-[2-(3-methoxy-4-propoxybenzoyl)hydrazinyl]-4-oxobutyl]thiophene-2-carboxamide
CID 55364470
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'-(3-methoxy-4-propoxybenzoyl)-2-methylquinoline-4-carbohydrazide
CID 26621803
3-chloro-N'-(3-methoxy-4-propoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 43004085
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide?
The IUPAC name of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide (CID 25443132) is N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide.
What is the SMILES notation for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide?
The canonical SMILES for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide is CCCOc1ccc(C(=O)NNC(=O)CCCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide?
The InChIKey is FJXOCTYPLJUZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-13-29-17-12-11-15(14-18(17)28-2)22(27)25-24-20(26)9-6-10-21-23-16-7-4-5-8-19(16)30-21/h4-5,7-8,11-12,14H,3,6,9-10,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide?
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide has a molecular weight of 427.53 g/mol, XLogP of 3.88, 9 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]-3-methoxy-4-propoxybenzohydrazide is sourced from PubChem (CID 25443132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).