3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

C12H11N3O2S — CID 3259702

IUPAC3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
SMILESO=[N+]([O-])c1ccc(C2=CSC3=NCCCN23)cc1
InChIInChI=1S/C12H11N3O2S/c16-15(17)10-4-2-9(3-5-10)11-8-18-12-13-6-1-7-14(11)12/h2-5,8H,1,6-7H2
InChIKeyJYZUBKIRRLELEH-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.70
Rot. Bonds2

About 3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine (PubChem CID 3259702) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
PubChem CID3259702
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
SMILESO=[N+]([O-])c1ccc(C2=CSC3=NCCCN23)cc1
InChIInChI=1S/C12H11N3O2S/c16-15(17)10-4-2-9(3-5-10)11-8-18-12-13-6-1-7-14(11)12/h2-5,8H,1,6-7H2
InChIKeyJYZUBKIRRLELEH-UHFFFAOYSA-N
XLogP2.70
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.70
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'}

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Related Compounds

1H-Imidazole, 4,5-dihydro-2-(((4-nitrophenyl)methyl)thio)-, monohydrobromide
CID 2936405
4-(4-Nitrobenzyl)thiomorpholine
CID 762900
Imidazo(2,1-b)thiazole, 5,6-dihydro-3-(4-nitrophenyl)-
CID 202108
Nitramisole
CID 163306
5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
CID 4236804
3-{4-Nitrophenyl}-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 11841693
7H-Imidazo(2,1-b)thiazol-4-ium, 5,6-dihydro-3-(p-nitrophenyl)-, bromide
CID 202107
(Z)-2-(4-nitrobenzylidene)-6,7-dihydro-2H-thiazolo[3,2-a]pyrimidin-3(5H)-one
CID 912302
2-{[(4-nitrophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 437646
Benzenamine, 4-(5,6-dihydroimidazo(2,1-b)thiazol-3-yl)-2-nitro-, monohydrochloride
CID 3076284
Nitramisole Hydrochloride
CID 163305
4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine
CID 2728245

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The IUPAC name of 3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine (CID 3259702) is 3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine.
What is the SMILES notation for 3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The canonical SMILES for 3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine is O=[N+]([O-])c1ccc(C2=CSC3=NCCCN23)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The InChIKey is JYZUBKIRRLELEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-15(17)10-4-2-9(3-5-10)11-8-18-12-13-6-1-7-14(11)12/h2-5,8H,1,6-7H2.
What are the key properties of 3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine?
3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine has a molecular weight of 261.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine is sourced from PubChem (CID 3259702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).