(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one

C13H13BrN2O2S2 — CID 2166233

IUPAC(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Br)s2)NC(=S)N1C[C@@H]1CCCO1
InChIInChI=1S/C13H13BrN2O2S2/c14-11-4-3-9(20-11)6-10-12(17)16(13(19)15-10)7-8-2-1-5-18-8/h3-4,6,8H,1-2,5,7H2,(H,15,19)/b10-6-/t8-/m0/s1
InChIKeyDGEXNZHQTKDLRX-KZSPTFSBSA-N
MW373.30 g/mol
LogP2.75
Rot. Bonds3

About (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2166233) has the molecular formula C13H13BrN2O2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID2166233
Molecular FormulaC13H13BrN2O2S2
Molecular Weight373.30 g/mol
Exact Mass371.96
IUPAC Name(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Br)s2)NC(=S)N1C[C@@H]1CCCO1
InChIInChI=1S/C13H13BrN2O2S2/c14-11-4-3-9(20-11)6-10-12(17)16(13(19)15-10)7-8-2-1-5-18-8/h3-4,6,8H,1-2,5,7H2,(H,15,19)/b10-6-/t8-/m0/s1
InChIKeyDGEXNZHQTKDLRX-KZSPTFSBSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 5468929
5-((5-Bromo-2-thienyl)methylene)-3-(4-morpholinylmethyl)-2-thioxo-4-imidazolidinone
CID 5917722
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(tetrahydrofuran-2-ylmethyl)-2-thioxoimidazolidin-4-one
CID 6532253
5-[(5-Methyl-2-thienyl)methylene]-3-(tetrahydro-2-furanylmethyl)-2-thioxo-4-imidazolidinone
CID 6532262
(5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 838592
(5E)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 838594
(5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 1798378
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 1798381
5-[(5-Bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 3005182
3-(Oxolan-2-ylmethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 3612168
5-[(5-Bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 4766396
5-[(3-Methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 4766685

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one (CID 2166233) is (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2ccc(Br)s2)NC(=S)N1C[C@@H]1CCCO1.
What is the InChIKey of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DGEXNZHQTKDLRX-KZSPTFSBSA-N. The full InChI is InChI=1S/C13H13BrN2O2S2/c14-11-4-3-9(20-11)6-10-12(17)16(13(19)15-10)7-8-2-1-5-18-8/h3-4,6,8H,1-2,5,7H2,(H,15,19)/b10-6-/t8-/m0/s1.
What are the key properties of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 373.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2166233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).