2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole

C18H14N4O2S2 — CID 56553482

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCCC3c3nc4ccccc4s3)sc2c1
InChIInChI=1S/C18H14N4O2S2/c23-22(24)11-7-8-13-16(10-11)26-18(20-13)21-9-3-5-14(21)17-19-12-4-1-2-6-15(12)25-17/h1-2,4,6-8,10,14H,3,5,9H2
InChIKeyAOUURKHKAVRSCP-UHFFFAOYSA-N
MW382.47 g/mol
LogP5.16
Rot. Bonds3

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole (PubChem CID 56553482) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
PubChem CID56553482
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCCC3c3nc4ccccc4s3)sc2c1
InChIInChI=1S/C18H14N4O2S2/c23-22(24)11-7-8-13-16(10-11)26-18(20-13)21-9-3-5-14(21)17-19-12-4-1-2-6-15(12)25-17/h1-2,4,6-8,10,14H,3,5,9H2
InChIKeyAOUURKHKAVRSCP-UHFFFAOYSA-N
XLogP5.16
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
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

2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56574432
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 51143357
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 87024156
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 78787992
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78814651
2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 40943313
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 9135283
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 9135297
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole (CID 56553482) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(N3CCCC3c3nc4ccccc4s3)sc2c1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole?
The InChIKey is AOUURKHKAVRSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c23-22(24)11-7-8-13-16(10-11)26-18(20-13)21-9-3-5-14(21)17-19-12-4-1-2-6-15(12)25-17/h1-2,4,6-8,10,14H,3,5,9H2.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole?
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole has a molecular weight of 382.47 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 56553482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).