N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide

C20H13N3O3S2 — CID 1074920

IUPACN-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide
SMILESO=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H13N3O3S2/c24-19(13-6-2-1-3-7-13)21-14-10-15(23(25)26)12-16(11-14)27-20-22-17-8-4-5-9-18(17)28-20/h1-12H,(H,21,24)
InChIKeyMMHGYEPZAXAWCK-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.61
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide

N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide (PubChem CID 1074920) has the molecular formula C20H13N3O3S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide
PubChem CID1074920
Molecular FormulaC20H13N3O3S2
Molecular Weight407.48 g/mol
Exact Mass407.04
IUPAC NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide
SMILESO=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H13N3O3S2/c24-19(13-6-2-1-3-7-13)21-14-10-15(23(25)26)12-16(11-14)27-20-22-17-8-4-5-9-18(17)28-20/h1-12H,(H,21,24)
InChIKeyMMHGYEPZAXAWCK-UHFFFAOYSA-N
XLogP5.61
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide (CID 1074920) is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide is O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide?
The InChIKey is MMHGYEPZAXAWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S2/c24-19(13-6-2-1-3-7-13)21-14-10-15(23(25)26)12-16(11-14)27-20-22-17-8-4-5-9-18(17)28-20/h1-12H,(H,21,24).
What are the key properties of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide?
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide has a molecular weight of 407.48 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]benzamide is sourced from PubChem (CID 1074920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).