(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide

C13H10N4OS — CID 59268184

IUPAC(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide
SMILESNC(=O)/C(=C1\Nc2ccccc2S1)c1ncccn1
InChIInChI=1S/C13H10N4OS/c14-11(18)10(12-15-6-3-7-16-12)13-17-8-4-1-2-5-9(8)19-13/h1-7,17H,(H2,14,18)/b13-10-
InChIKeyWEDQRGJYTXAWPS-RAXLEYEMSA-N
MW270.32 g/mol
LogP1.85
Rot. Bonds2

About (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide

(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide (PubChem CID 59268184) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide
PubChem CID59268184
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide
SMILESNC(=O)/C(=C1\Nc2ccccc2S1)c1ncccn1
InChIInChI=1S/C13H10N4OS/c14-11(18)10(12-15-6-3-7-16-12)13-17-8-4-1-2-5-9(8)19-13/h1-7,17H,(H2,14,18)/b13-10-
InChIKeyWEDQRGJYTXAWPS-RAXLEYEMSA-N
XLogP1.85
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide?
The IUPAC name of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide (CID 59268184) is (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide.
What is the SMILES notation for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide?
The canonical SMILES for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide is NC(=O)/C(=C1\Nc2ccccc2S1)c1ncccn1.
What is the InChIKey of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide?
The InChIKey is WEDQRGJYTXAWPS-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H10N4OS/c14-11(18)10(12-15-6-3-7-16-12)13-17-8-4-1-2-5-9(8)19-13/h1-7,17H,(H2,14,18)/b13-10-.
What are the key properties of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide?
(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide has a molecular weight of 270.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-pyrimidin-2-ylacetamide is sourced from PubChem (CID 59268184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).