3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one

C13H11N3O2S2 — CID 898321

IUPAC3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1
InChIInChI=1S/C13H11N3O2S2/c1-18-9-4-2-8(3-5-9)10-7-20-13(15-10)16-11(17)6-14-12(16)19/h2-5,7H,6H2,1H3,(H,14,19)
InChIKeyXWFMPHKLOUPDEA-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.04
Rot. Bonds3

About 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one

3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 898321) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one
PubChem CID898321
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1
InChIInChI=1S/C13H11N3O2S2/c1-18-9-4-2-8(3-5-9)10-7-20-13(15-10)16-11(17)6-14-12(16)19/h2-5,7H,6H2,1H3,(H,14,19)
InChIKeyXWFMPHKLOUPDEA-UHFFFAOYSA-N
XLogP2.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one (CID 898321) is 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one is COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XWFMPHKLOUPDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-18-9-4-2-8(3-5-9)10-7-20-13(15-10)16-11(17)6-14-12(16)19/h2-5,7H,6H2,1H3,(H,14,19).
What are the key properties of 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one?
3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 305.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 898321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).