1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide

C23H19N3O2S — CID 16573763

IUPAC1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
SMILESO=C1CCC2(C(=O)NN(c3ccccc3)c3ccccc3)Sc3ccccc3N12
InChIInChI=1S/C23H19N3O2S/c27-21-15-16-23(25(21)19-13-7-8-14-20(19)29-23)22(28)24-26(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,28)
InChIKeyJLZNXIWRXWAHNU-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.48
Rot. Bonds4

About 1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide

1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide (PubChem CID 16573763) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide.

Molecular Properties

Compound Name1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
PubChem CID16573763
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
SMILESO=C1CCC2(C(=O)NN(c3ccccc3)c3ccccc3)Sc3ccccc3N12
InChIInChI=1S/C23H19N3O2S/c27-21-15-16-23(25(21)19-13-7-8-14-20(19)29-23)22(28)24-26(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,28)
InChIKeyJLZNXIWRXWAHNU-UHFFFAOYSA-N
XLogP4.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide?
The IUPAC name of 1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide (CID 16573763) is 1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide.
What is the SMILES notation for 1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide?
The canonical SMILES for 1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide is O=C1CCC2(C(=O)NN(c3ccccc3)c3ccccc3)Sc3ccccc3N12.
What is the InChIKey of 1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide?
The InChIKey is JLZNXIWRXWAHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c27-21-15-16-23(25(21)19-13-7-8-14-20(19)29-23)22(28)24-26(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,28).
What are the key properties of 1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide?
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide has a molecular weight of 401.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide is sourced from PubChem (CID 16573763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).