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

C13H8N4O3S — CID 4909551

IUPAC7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H8N4O3S/c14-7-10-11(8-2-1-3-9(6-8)17(19)20)15-13-16(12(10)18)4-5-21-13/h1-3,6H,4-5H2
InChIKeyXLOGJOFBSDHENQ-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.80
Rot. Bonds2

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

7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 4909551) has the molecular formula C13H8N4O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID4909551
Molecular FormulaC13H8N4O3S
Molecular Weight300.30 g/mol
Exact Mass300.03
IUPAC Name7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2
InChIInChI=1S/C13H8N4O3S/c14-7-10-11(8-2-1-3-9(6-8)17(19)20)15-13-16(12(10)18)4-5-21-13/h1-3,6H,4-5H2
InChIKeyXLOGJOFBSDHENQ-UHFFFAOYSA-N
XLogP1.80
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,5E)-5-(4-nitrobenzylidene)-3-(prop-2-en-1-yl)-2-(prop-2-en-1-ylimino)-1,3-thiazolidin-4-one
CID 1897832
(2E,5E)-5-(3-nitrobenzylidene)-3-(prop-2-en-1-yl)-2-(prop-2-en-1-ylimino)-1,3-thiazolidin-4-one
CID 1907267
3-Methyl-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197576
5-Oxo-7-phenyl-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 753452
3-Methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197588
7-(4-nitrophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4974274
(Z)-2-(4-nitrobenzylidene)-6,7-dihydro-2H-thiazolo[3,2-a]pyrimidin-3(5H)-one
CID 912302
Imidazo(2,1-b)thiazol-5(6H)-one, 2,3-dihydro-6-(3-(nitrophenyl)methylene)-
CID 6449137
Imidazo(2,1-b)thiazol-5(6H)-one, 2,3-dihydro-6-((4-nitrophenyl)methylene)-
CID 6449138
(2Z)-3-[(3-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 127051677
4-(3-nitrophenyl)-6-oxo-2-phenethylsulfanyl-1H-pyrimidine-5-carbonitrile
CID 135911845
2H-Imidazo[2,1-d]1,3-thiazin-3-one, 3,5,6,7-tetrahydro-2-(4-nitrobenzylideno)-
CID 535199

Frequently Asked Questions

What is the IUPAC name of 7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 4909551) is 7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2.
What is the InChIKey of 7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is XLOGJOFBSDHENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3S/c14-7-10-11(8-2-1-3-9(6-8)17(19)20)15-13-16(12(10)18)4-5-21-13/h1-3,6H,4-5H2.
What are the key properties of 7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 300.30 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-nitrophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 4909551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).