N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide

C21H16N6O3S — CID 154521485

IUPACN-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide
SMILESCOc1cccc(C(=NNc2ccc([N+](=O)[O-])cc2)/N=N/c2nc3ccccc3s2)c1
InChIInChI=1S/C21H16N6O3S/c1-30-17-6-4-5-14(13-17)20(24-23-15-9-11-16(12-10-15)27(28)29)25-26-21-22-18-7-2-3-8-19(18)31-21/h2-13,23H,1H3/b24-20?,26-25+
InChIKeyPRXCMJGBQBWBQO-PEHKVYKOSA-N
MW432.47 g/mol
LogP5.77
Rot. Bonds6

About N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide

N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide (PubChem CID 154521485) has the molecular formula C21H16N6O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide
PubChem CID154521485
Molecular FormulaC21H16N6O3S
Molecular Weight432.47 g/mol
Exact Mass432.10
IUPAC NameN-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide
SMILESCOc1cccc(C(=NNc2ccc([N+](=O)[O-])cc2)/N=N/c2nc3ccccc3s2)c1
InChIInChI=1S/C21H16N6O3S/c1-30-17-6-4-5-14(13-17)20(24-23-15-9-11-16(12-10-15)27(28)29)25-26-21-22-18-7-2-3-8-19(18)31-21/h2-13,23H,1H3/b24-20?,26-25+
InChIKeyPRXCMJGBQBWBQO-PEHKVYKOSA-N
XLogP5.77
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide
CID 170458742
N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide
CID 138757139
N'-anilino-3-nitro-N-(4-nitrophenyl)iminobenzenecarboximidamide
CID 101459660
N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide
CID 4066202
N'-(4-methoxyanilino)-N-[(5-nitro-2-pyridinyl)imino]pyridine-3-carboximidamide
CID 20614337
(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide
CID 7098721
N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide
CID 5024032
N-[bis(4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 2836812
N'-anilino-N-(1,3-benzothiazol-2-ylimino)-2-hydroxybenzenecarboximidamide
CID 177407947
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide
CID 3912410
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
CID 171814769

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide (CID 154521485) is N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide is COc1cccc(C(=NNc2ccc([N+](=O)[O-])cc2)/N=N/c2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide?
The InChIKey is PRXCMJGBQBWBQO-PEHKVYKOSA-N. The full InChI is InChI=1S/C21H16N6O3S/c1-30-17-6-4-5-14(13-17)20(24-23-15-9-11-16(12-10-15)27(28)29)25-26-21-22-18-7-2-3-8-19(18)31-21/h2-13,23H,1H3/b24-20?,26-25+.
What are the key properties of N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide?
N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide has a molecular weight of 432.47 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide is sourced from PubChem (CID 154521485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).