8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

C11H5N7O3S — CID 13370887

IUPAC8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c(-c2nn[nH]n2)cnc2sc3cc([N+](=O)[O-])ccc3n12
InChIInChI=1S/C11H5N7O3S/c19-10-6(9-13-15-16-14-9)4-12-11-17(10)7-2-1-5(18(20)21)3-8(7)22-11/h1-4H,(H,13,14,15,16)
InChIKeyFZALOXVPSMOAOP-UHFFFAOYSA-N
MW315.27 g/mol
LogP1.00
Rot. Bonds2

About 8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 13370887) has the molecular formula C11H5N7O3S and a molecular weight of 315.27 g/mol. Its IUPAC name is 8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID13370887
Molecular FormulaC11H5N7O3S
Molecular Weight315.27 g/mol
Exact Mass315.02
IUPAC Name8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c(-c2nn[nH]n2)cnc2sc3cc([N+](=O)[O-])ccc3n12
InChIInChI=1S/C11H5N7O3S/c19-10-6(9-13-15-16-14-9)4-12-11-17(10)7-2-1-5(18(20)21)3-8(7)22-11/h1-4H,(H,13,14,15,16)
InChIKeyFZALOXVPSMOAOP-UHFFFAOYSA-N
XLogP1.00
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956485
5-nitro-2-(2H-tetrazol-5-yl)aniline
CID 170915363
N-(5-methyl-2-pyridinyl)-4-nitro-2-(2H-tetrazol-5-yl)benzamide
CID 170434577
2-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 137320011
6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 167443894
ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate
CID 118395715
4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
CID 12857966
6-nitro-3-propanoyl-1,3-benzothiazol-2-one
CID 676684
ethyl 6-(4-aminophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylate;ethyl 6-(4-nitrophenoxy)imidazo[2,1-b][1,3]benzothiazole-1-carboxylate
CID 159090673
2-(4-bromophenyl)-1-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 19209671
3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 1482398
7-bromo-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 67888050

Frequently Asked Questions

What is the IUPAC name of 8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 13370887) is 8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1c(-c2nn[nH]n2)cnc2sc3cc([N+](=O)[O-])ccc3n12.
What is the InChIKey of 8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is FZALOXVPSMOAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N7O3S/c19-10-6(9-13-15-16-14-9)4-12-11-17(10)7-2-1-5(18(20)21)3-8(7)22-11/h1-4H,(H,13,14,15,16).
What are the key properties of 8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 315.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 13370887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).