2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine

C21H19N5O2S2 — CID 110173598

IUPAC2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2)nc1NCCSc1nc2ccccc2s1
InChIInChI=1S/C21H19N5O2S2/c27-26(28)17-10-11-19(23-14-15-6-2-1-3-7-15)25-20(17)22-12-13-29-21-24-16-8-4-5-9-18(16)30-21/h1-11H,12-14H2,(H2,22,23,25)
InChIKeyHDBNZVQCZFNBAI-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.42
Rot. Bonds9

About 2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine

2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine (PubChem CID 110173598) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine
PubChem CID110173598
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC Name2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2)nc1NCCSc1nc2ccccc2s1
InChIInChI=1S/C21H19N5O2S2/c27-26(28)17-10-11-19(23-14-15-6-2-1-3-7-15)25-20(17)22-12-13-29-21-24-16-8-4-5-9-18(16)30-21/h1-11H,12-14H2,(H2,22,23,25)
InChIKeyHDBNZVQCZFNBAI-UHFFFAOYSA-N
XLogP5.42
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-[2-[[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide
CID 66934455
2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
CID 3391492
N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide
CID 66838435
N-(2-phenylsulfanylethyl)-1,3-benzothiazol-2-amine
CID 60667157
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid
CID 66934353
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 826563
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide
CID 9308606

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine (CID 110173598) is 2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine is O=[N+]([O-])c1ccc(NCc2ccccc2)nc1NCCSc1nc2ccccc2s1.
What is the InChIKey of 2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine?
The InChIKey is HDBNZVQCZFNBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c27-26(28)17-10-11-19(23-14-15-6-2-1-3-7-15)25-20(17)22-12-13-29-21-24-16-8-4-5-9-18(16)30-21/h1-11H,12-14H2,(H2,22,23,25).
What are the key properties of 2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine?
2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine has a molecular weight of 437.55 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 110173598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).