N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide

C21H23N3O5S — CID 25442206

IUPACN'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC
InChIInChI=1S/C21H23N3O5S/c1-3-4-9-29-16-7-5-14(11-17(16)28-2)21(27)24-23-20(26)13-6-8-18-15(10-13)22-19(25)12-30-18/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyBDAQNJDBULRZHG-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.99
Rot. Bonds7

About N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide

N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide (PubChem CID 25442206) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
PubChem CID25442206
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC
InChIInChI=1S/C21H23N3O5S/c1-3-4-9-29-16-7-5-14(11-17(16)28-2)21(27)24-23-20(26)13-6-8-18-15(10-13)22-19(25)12-30-18/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyBDAQNJDBULRZHG-UHFFFAOYSA-N
XLogP2.99
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.99
H-Bond Donors ≤ 53
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'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
N-(2,5-dimethoxyphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46798733
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
N-ethoxy-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 17412810
4-butoxy-N'-(3-cyanobenzoyl)-3-methoxybenzohydrazide
CID 9440115
N-[4-(2-methoxyphenoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42009236
N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55662714
4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
CID 120701904
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-triethoxybenzohydrazide
CID 25442347
N'-(4-butoxy-3-methoxybenzoyl)-2,3-dihydro-1,4-dioxine-5-carbohydrazide
CID 24553459
N'-(4-butoxy-3-methoxybenzoyl)furan-3-carbohydrazide
CID 25442733

Frequently Asked Questions

What is the IUPAC name of N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
The IUPAC name of N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide (CID 25442206) is N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide.
What is the SMILES notation for N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
The canonical SMILES for N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide is CCCCOc1ccc(C(=O)NNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC.
What is the InChIKey of N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
The InChIKey is BDAQNJDBULRZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-4-9-29-16-7-5-14(11-17(16)28-2)21(27)24-23-20(26)13-6-8-18-15(10-13)22-19(25)12-30-18/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide has a molecular weight of 429.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide is sourced from PubChem (CID 25442206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).