N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide

C20H14N4O3S2 — CID 112803632

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3nc4ccccc4s3)cn2)c1
InChIInChI=1S/C20H14N4O3S2/c1-28-13-7-8-16(24(26)27)14(10-13)19(25)23-18-9-6-12(11-21-18)20-22-15-4-2-3-5-17(15)29-20/h2-11H,1H3,(H,21,23,25)
InChIKeyZSSIRKAKMXZRRE-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.24
Rot. Bonds5

About N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 112803632) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID112803632
Molecular FormulaC20H14N4O3S2
Molecular Weight422.49 g/mol
Exact Mass422.05
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3nc4ccccc4s3)cn2)c1
InChIInChI=1S/C20H14N4O3S2/c1-28-13-7-8-16(24(26)27)14(10-13)19(25)23-18-9-6-12(11-21-18)20-22-15-4-2-3-5-17(15)29-20/h2-11H,1H3,(H,21,23,25)
InChIKeyZSSIRKAKMXZRRE-UHFFFAOYSA-N
XLogP5.24
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide
CID 112771297
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide
CID 112772707
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-fluorobenzamide
CID 112772428
N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide
CID 4618088
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide
CID 112772424
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide
CID 112771313
5-(2-aminopropan-2-yl)-N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1H-pyrazole-3-carboxamide
CID 166362097
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 112806736
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 35997013
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-phenoxyacetamide
CID 112772419
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide
CID 71605905
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide (CID 112803632) is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3nc4ccccc4s3)cn2)c1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is ZSSIRKAKMXZRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c1-28-13-7-8-16(24(26)27)14(10-13)19(25)23-18-9-6-12(11-21-18)20-22-15-4-2-3-5-17(15)29-20/h2-11H,1H3,(H,21,23,25).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide?
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 422.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 112803632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).