N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide

C20H22N4O2S2 — CID 2466165

IUPACN'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide
SMILESCN(C)c1cccc(C(=O)NNC(=O)CCCSc2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N4O2S2/c1-24(2)15-8-5-7-14(13-15)19(26)23-22-18(25)11-6-12-27-20-21-16-9-3-4-10-17(16)28-20/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyTUOCDLSOWGATLL-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.70
Rot. Bonds7

About N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide

N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide (PubChem CID 2466165) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide.

Molecular Properties

Compound NameN'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide
PubChem CID2466165
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide
SMILESCN(C)c1cccc(C(=O)NNC(=O)CCCSc2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N4O2S2/c1-24(2)15-8-5-7-14(13-15)19(26)23-22-18(25)11-6-12-27-20-21-16-9-3-4-10-17(16)28-20/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyTUOCDLSOWGATLL-UHFFFAOYSA-N
XLogP3.70
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.70
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

4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid
CID 13491155
N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 4790820
6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide
CID 54353381
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide
CID 4572568
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593
N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24635740
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide?
The IUPAC name of N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide (CID 2466165) is N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide.
What is the SMILES notation for N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide?
The canonical SMILES for N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide is CN(C)c1cccc(C(=O)NNC(=O)CCCSc2nc3ccccc3s2)c1.
What is the InChIKey of N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide?
The InChIKey is TUOCDLSOWGATLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-24(2)15-8-5-7-14(13-15)19(26)23-22-18(25)11-6-12-27-20-21-16-9-3-4-10-17(16)28-20/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide?
N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide has a molecular weight of 414.56 g/mol, XLogP of 3.70, 7 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-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide is sourced from PubChem (CID 2466165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).