(3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea

C11H11N3O4S2 — CID 135452602

IUPAC(3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)/N=C2\NC(=O)CS2)cc1
InChIInChI=1S/C11H11N3O4S2/c1-7-2-4-8(5-3-7)20(17,18)14-10(16)13-11-12-9(15)6-19-11/h2-5H,6H2,1H3,(H2,12,13,14,15,16)
InChIKeyZVLGFMXRYVEZPK-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.61
Rot. Bonds2

About (3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea

(3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea (PubChem CID 135452602) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea.

Molecular Properties

Compound Name(3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea
PubChem CID135452602
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name(3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)/N=C2\NC(=O)CS2)cc1
InChIInChI=1S/C11H11N3O4S2/c1-7-2-4-8(5-3-7)20(17,18)14-10(16)13-11-12-9(15)6-19-11/h2-5H,6H2,1H3,(H2,12,13,14,15,16)
InChIKeyZVLGFMXRYVEZPK-UHFFFAOYSA-N
XLogP0.61
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea?
The IUPAC name of (3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea (CID 135452602) is (3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea.
What is the SMILES notation for (3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea?
The canonical SMILES for (3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea is Cc1ccc(S(=O)(=O)NC(=O)/N=C2\NC(=O)CS2)cc1.
What is the InChIKey of (3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea?
The InChIKey is ZVLGFMXRYVEZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c1-7-2-4-8(5-3-7)20(17,18)14-10(16)13-11-12-9(15)6-19-11/h2-5H,6H2,1H3,(H2,12,13,14,15,16).
What are the key properties of (3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea?
(3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea has a molecular weight of 313.36 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-methylphenyl)sulfonyl-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea is sourced from PubChem (CID 135452602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).