1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene

C19H20N6O2S — CID 170920970

IUPAC1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C/N=N/c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H20N6O2S/c1-23-8-10-24(11-9-23)17-7-6-15(25(26)27)12-14(17)13-20-22-19-21-16-4-2-3-5-18(16)28-19/h2-7,12H,8-11,13H2,1H3/b22-20+
InChIKeySFURIFDTMCTTET-LSDHQDQOSA-N
MW396.48 g/mol
LogP4.24
Rot. Bonds5

About 1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene

1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene (PubChem CID 170920970) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene
PubChem CID170920970
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C/N=N/c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H20N6O2S/c1-23-8-10-24(11-9-23)17-7-6-15(25(26)27)12-14(17)13-20-22-19-21-16-4-2-3-5-18(16)28-19/h2-7,12H,8-11,13H2,1H3/b22-20+
InChIKeySFURIFDTMCTTET-LSDHQDQOSA-N
XLogP4.24
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
CID 170335545
2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 40943313
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 39963683
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
N-(2-hydroxyethyl)-2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetamide
CID 171546733
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 9277496
N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 34254494
2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 133333579
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 97020028
1-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanone
CID 155455617
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene?
The IUPAC name of 1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene (CID 170920970) is 1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene?
The canonical SMILES for 1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene is CN1CCN(c2ccc([N+](=O)[O-])cc2C/N=N/c2nc3ccccc3s2)CC1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene?
The InChIKey is SFURIFDTMCTTET-LSDHQDQOSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-23-8-10-24(11-9-23)17-7-6-15(25(26)27)12-14(17)13-20-22-19-21-16-4-2-3-5-18(16)28-19/h2-7,12H,8-11,13H2,1H3/b22-20+.
What are the key properties of 1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene?
1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene has a molecular weight of 396.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methyl]diazene is sourced from PubChem (CID 170920970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).