8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole

C10H9N3O2S — CID 118730103

IUPAC8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole
SMILESO=[N+]([O-])c1ccc2c(c1)SN1CCCN=C21
InChIInChI=1S/C10H9N3O2S/c14-13(15)7-2-3-8-9(6-7)16-12-5-1-4-11-10(8)12/h2-3,6H,1,4-5H2
InChIKeyLCYUAFBCNLDTOX-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.07
Rot. Bonds1

About 8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole

8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole (PubChem CID 118730103) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole.

Molecular Properties

Compound Name8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole
PubChem CID118730103
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole
SMILESO=[N+]([O-])c1ccc2c(c1)SN1CCCN=C21
InChIInChI=1S/C10H9N3O2S/c14-13(15)7-2-3-8-9(6-7)16-12-5-1-4-11-10(8)12/h2-3,6H,1,4-5H2
InChIKeyLCYUAFBCNLDTOX-UHFFFAOYSA-N
XLogP2.07
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole
CID 118730100
7-nitro-2,3-dihydroimidazo[2,1-b][1,3]benzothiazin-5-one
CID 687505
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
6-methyl-9-nitro-2,3-dihydroimidazo[1,2-c]quinazolin-5-one
CID 13035737
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
2-(9-nitro-3,6-dihydro-2H-imidazo[1,2-c]quinazolin-5-ylidene)-1-phenylethanone
CID 66595179
6-nitro-2,3-di(piperidin-1-yl)quinoxaline
CID 4597717
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
2-(azetidin-1-yl)-6-nitroquinoline
CID 121008923

Frequently Asked Questions

What is the IUPAC name of 8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole?
The IUPAC name of 8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole (CID 118730103) is 8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole.
What is the SMILES notation for 8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole?
The canonical SMILES for 8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole is O=[N+]([O-])c1ccc2c(c1)SN1CCCN=C21.
What is the InChIKey of 8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole?
The InChIKey is LCYUAFBCNLDTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c14-13(15)7-2-3-8-9(6-7)16-12-5-1-4-11-10(8)12/h2-3,6H,1,4-5H2.
What are the key properties of 8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole?
8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole has a molecular weight of 235.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole is sourced from PubChem (CID 118730103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).