6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole

C14H11N3O4S2 — CID 18095457

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(Sc2ccc3c(c2)OCCCO3)nc2sccn12
InChIInChI=1S/C14H11N3O4S2/c18-17(19)13-12(15-14-16(13)4-7-22-14)23-9-2-3-10-11(8-9)21-6-1-5-20-10/h2-4,7-8H,1,5-6H2
InChIKeyHUXUHJLOKXHHPE-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.62
Rot. Bonds3

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 18095457) has the molecular formula C14H11N3O4S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID18095457
Molecular FormulaC14H11N3O4S2
Molecular Weight349.39 g/mol
Exact Mass349.02
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(Sc2ccc3c(c2)OCCCO3)nc2sccn12
InChIInChI=1S/C14H11N3O4S2/c18-17(19)13-12(15-14-16(13)4-7-22-14)23-9-2-3-10-11(8-9)21-6-1-5-20-10/h2-4,7-8H,1,5-6H2
InChIKeyHUXUHJLOKXHHPE-UHFFFAOYSA-N
XLogP3.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-(4-chlorophenyl)sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 1482508
4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylpyridine-2-carboxylic acid
CID 79561861
N-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylphenyl]acetamide
CID 18095387
6-(2-chlorophenyl)sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 18095068
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 18095773
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetic acid
CID 3741324
7-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9399600
N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 63808703
6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 71885541
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid
CID 105354795
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
2-[4-ethyl-5-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 133344909

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole (CID 18095457) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole is O=[N+]([O-])c1c(Sc2ccc3c(c2)OCCCO3)nc2sccn12.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is HUXUHJLOKXHHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S2/c18-17(19)13-12(15-14-16(13)4-7-22-14)23-9-2-3-10-11(8-9)21-6-1-5-20-10/h2-4,7-8H,1,5-6H2.
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 349.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 18095457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).