5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C13H11N5O4S — CID 2132996

IUPAC5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCCOc1ccc2nc(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)sc2c1
InChIInChI=1S/C13H11N5O4S/c1-2-22-6-3-4-7-8(5-6)23-13(14-7)18-17-9-10(19)15-12(21)16-11(9)20/h3-5H,2H2,1H3,(H3,15,16,19,20,21)/b18-17+
InChIKeyTUBWMHSCYGKNNO-ISLYRVAYSA-N
MW333.33 g/mol
LogP2.19
Rot. Bonds4

About 5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 2132996) has the molecular formula C13H11N5O4S and a molecular weight of 333.33 g/mol. Its IUPAC name is 5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID2132996
Molecular FormulaC13H11N5O4S
Molecular Weight333.33 g/mol
Exact Mass333.05
IUPAC Name5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCCOc1ccc2nc(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)sc2c1
InChIInChI=1S/C13H11N5O4S/c1-2-22-6-3-4-7-8(5-6)23-13(14-7)18-17-9-10(19)15-12(21)16-11(9)20/h3-5H,2H2,1H3,(H3,15,16,19,20,21)/b18-17+
InChIKeyTUBWMHSCYGKNNO-ISLYRVAYSA-N
XLogP2.19
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 2132996) is 5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione is CCOc1ccc2nc(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)sc2c1.
What is the InChIKey of 5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is TUBWMHSCYGKNNO-ISLYRVAYSA-N. The full InChI is InChI=1S/C13H11N5O4S/c1-2-22-6-3-4-7-8(5-6)23-13(14-7)18-17-9-10(19)15-12(21)16-11(9)20/h3-5H,2H2,1H3,(H3,15,16,19,20,21)/b18-17+.
What are the key properties of 5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 333.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2132996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).