2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione

C13H12N4O3S — CID 136819042

IUPAC2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NC(=NN2C(=O)CS[C@@H]2c2ccccc2)N1
InChIInChI=1S/C13H12N4O3S/c18-9-6-10(19)15-13(14-9)16-17-11(20)7-21-12(17)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,14,15,16,18,19)/t12-/m1/s1
InChIKeyBRFYTHSKZGPAPK-GFCCVEGCSA-N
MW304.33 g/mol
LogP0.17
Rot. Bonds2

About 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione

2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione (PubChem CID 136819042) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione
PubChem CID136819042
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NC(=NN2C(=O)CS[C@@H]2c2ccccc2)N1
InChIInChI=1S/C13H12N4O3S/c18-9-6-10(19)15-13(14-9)16-17-11(20)7-21-12(17)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,14,15,16,18,19)/t12-/m1/s1
InChIKeyBRFYTHSKZGPAPK-GFCCVEGCSA-N
XLogP0.17
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(2S)-3-(benzylideneamino)-2-phenyl-1,3-thiazolidin-4-one
CID 805397
(2S)-3-[4-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]phenyl]-2-phenyl-1,3-thiazolidin-4-one
CID 1041463
2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135593816
2-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)acetic acid
CID 10847476
3-(2-ethoxyethyl)-2-phenyl-1,3-thiazolidin-4-one
CID 3863407
3-(3-methylsulfanylpropyl)-2-phenyl-1,3-thiazolidin-4-one
CID 3687079
2-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide
CID 10633556
2-(4-oxo-2-phenyl-(213C)1,3-thiazolidin-3-yl)acetamide
CID 10705033
2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135593815
(2S)-3-(4-phenoxyphenyl)-2-phenyl-1,3-thiazolidin-4-one
CID 6935175
3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-phenyl-1,3-thiazolidin-4-one
CID 23822954
3-(4-bromoanilino)-2-phenyl-1,3-thiazolidin-4-one
CID 3057291

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione?
The IUPAC name of 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione (CID 136819042) is 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione is O=C1CC(=O)NC(=NN2C(=O)CS[C@@H]2c2ccccc2)N1.
What is the InChIKey of 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione?
The InChIKey is BRFYTHSKZGPAPK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12N4O3S/c18-9-6-10(19)15-13(14-9)16-17-11(20)7-21-12(17)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,14,15,16,18,19)/t12-/m1/s1.
What are the key properties of 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione?
2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione has a molecular weight of 304.33 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 136819042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).