2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H11N5O3S — CID 13188238

IUPAC2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(/C=C/c2cccnc2)nc2sc(-c3ccc([N+](=O)[O-])cc3)nn12
InChIInChI=1S/C18H11N5O3S/c24-16-10-14(6-3-12-2-1-9-19-11-12)20-18-22(16)21-17(27-18)13-4-7-15(8-5-13)23(25)26/h1-11H/b6-3+
InChIKeyVQPSZNLTFWICBF-ZZXKWVIFSA-N
MW377.39 g/mol
LogP3.29
Rot. Bonds4

About 2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13188238) has the molecular formula C18H11N5O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID13188238
Molecular FormulaC18H11N5O3S
Molecular Weight377.39 g/mol
Exact Mass377.06
IUPAC Name2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(/C=C/c2cccnc2)nc2sc(-c3ccc([N+](=O)[O-])cc3)nn12
InChIInChI=1S/C18H11N5O3S/c24-16-10-14(6-3-12-2-1-9-19-11-12)20-18-22(16)21-17(27-18)13-4-7-15(8-5-13)23(25)26/h1-11H/b6-3+
InChIKeyVQPSZNLTFWICBF-ZZXKWVIFSA-N
XLogP3.29
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 13188238) is 2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(/C=C/c2cccnc2)nc2sc(-c3ccc([N+](=O)[O-])cc3)nn12.
What is the InChIKey of 2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VQPSZNLTFWICBF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H11N5O3S/c24-16-10-14(6-3-12-2-1-9-19-11-12)20-18-22(16)21-17(27-18)13-4-7-15(8-5-13)23(25)26/h1-11H/b6-3+.
What are the key properties of 2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 377.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-7-[(E)-2-pyridin-3-ylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13188238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).