(2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C13H11N3O3S — CID 912302

IUPAC(2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESO=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2n1CCCN=2
InChIInChI=1S/C13H11N3O3S/c17-12-11(20-13-14-6-1-7-15(12)13)8-9-2-4-10(5-3-9)16(18)19/h2-5,8H,1,6-7H2/b11-8-
InChIKeyFRDAAVRIVNZSOL-FLIBITNWSA-N
MW289.32 g/mol
LogP0.67
Rot. Bonds2

About (2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 912302) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is (2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID912302
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name(2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESO=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2n1CCCN=2
InChIInChI=1S/C13H11N3O3S/c17-12-11(20-13-14-6-1-7-15(12)13)8-9-2-4-10(5-3-9)16(18)19/h2-5,8H,1,6-7H2/b11-8-
InChIKeyFRDAAVRIVNZSOL-FLIBITNWSA-N
XLogP0.67
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(2-{4-nitrophenyl}ethyl)sulfanyl]-3-methyl-4(3H)-pyrimidinone
CID 822154
(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
7-(3-nitrophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4909551
3-Methyl-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197576
(5Z)-3-allyl-2-allylimino-5-[4-(dimethylamino)benzylidene]thiazolidin-4-one
CID 1978270
3-Methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197588
(Z)-2-(4-(dimethylamino)benzylidene)-6,7-dihydro-2H-thiazolo[3,2-a]pyrimidin-3(5H)-one
CID 2042689
(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 70688719
7-(4-nitrophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4974274
(5Z)-3-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5526796
Imidazo(2,1-b)thiazol-5(6H)-one, 2,3-dihydro-6-(3-(nitrophenyl)methylene)-
CID 6449137

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 912302) is (2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2n1CCCN=2.
What is the InChIKey of (2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is FRDAAVRIVNZSOL-FLIBITNWSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-12-11(20-13-14-6-1-7-15(12)13)8-9-2-4-10(5-3-9)16(18)19/h2-5,8H,1,6-7H2/b11-8-.
What are the key properties of (2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 289.32 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 912302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).