(2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one

C13H9N5O4S — CID 171396668

IUPAC(2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\c2ncc([N+](=O)[O-])cn2)N1c1ccccc1O
InChIInChI=1S/C13H9N5O4S/c19-10-4-2-1-3-9(10)17-11(20)7-23-13(17)16-12-14-5-8(6-15-12)18(21)22/h1-6,19H,7H2/b16-13-
InChIKeyBQIXHNHEKKGSEX-SSZFMOIBSA-N
MW331.31 g/mol
LogP1.86
Rot. Bonds3

About (2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one

(2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one (PubChem CID 171396668) has the molecular formula C13H9N5O4S and a molecular weight of 331.31 g/mol. Its IUPAC name is (2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one
PubChem CID171396668
Molecular FormulaC13H9N5O4S
Molecular Weight331.31 g/mol
Exact Mass331.04
IUPAC Name(2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\c2ncc([N+](=O)[O-])cn2)N1c1ccccc1O
InChIInChI=1S/C13H9N5O4S/c19-10-4-2-1-3-9(10)17-11(20)7-23-13(17)16-12-14-5-8(6-15-12)18(21)22/h1-6,19H,7H2/b16-13-
InChIKeyBQIXHNHEKKGSEX-SSZFMOIBSA-N
XLogP1.86
TPSA121.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one (CID 171396668) is (2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one is O=C1CS/C(=N\c2ncc([N+](=O)[O-])cn2)N1c1ccccc1O.
What is the InChIKey of (2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one?
The InChIKey is BQIXHNHEKKGSEX-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H9N5O4S/c19-10-4-2-1-3-9(10)17-11(20)7-23-13(17)16-12-14-5-8(6-15-12)18(21)22/h1-6,19H,7H2/b16-13-.
What are the key properties of (2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one?
(2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one has a molecular weight of 331.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171396668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).