5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole]

C20H14N4O2S2 — CID 46502748

IUPAC5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole]
SMILESO=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C3(Nc4ccccc4S3)S2)cc1
InChIInChI=1S/C20H14N4O2S2/c25-24(26)16-12-10-14(11-13-16)19-22-23(15-6-2-1-3-7-15)20(28-19)21-17-8-4-5-9-18(17)27-20/h1-13,21H
InChIKeyPBCSRDIWHWHMOM-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.34
Rot. Bonds3

About 5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole]

5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole] (PubChem CID 46502748) has the molecular formula C20H14N4O2S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole].

Molecular Properties

Compound Name5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole]
PubChem CID46502748
Molecular FormulaC20H14N4O2S2
Molecular Weight406.49 g/mol
Exact Mass406.06
IUPAC Name5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole]
SMILESO=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C3(Nc4ccccc4S3)S2)cc1
InChIInChI=1S/C20H14N4O2S2/c25-24(26)16-12-10-14(11-13-16)19-22-23(15-6-2-1-3-7-15)20(28-19)21-17-8-4-5-9-18(17)27-20/h1-13,21H
InChIKeyPBCSRDIWHWHMOM-UHFFFAOYSA-N
XLogP5.34
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole]?
The IUPAC name of 5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole] (CID 46502748) is 5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole].
What is the SMILES notation for 5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole]?
The canonical SMILES for 5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole] is O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C3(Nc4ccccc4S3)S2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole]?
The InChIKey is PBCSRDIWHWHMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S2/c25-24(26)16-12-10-14(11-13-16)19-22-23(15-6-2-1-3-7-15)20(28-19)21-17-8-4-5-9-18(17)27-20/h1-13,21H.
What are the key properties of 5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole]?
5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole] has a molecular weight of 406.49 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-3-phenylspiro[1,3,4-thiadiazole-2,2'-3H-1,3-benzothiazole] is sourced from PubChem (CID 46502748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).