(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H14BrNO2S2 — CID 1409862

IUPAC(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(Br)c2)SC(=S)N1C[C@@H]1CCCO1
InChIInChI=1S/C15H14BrNO2S2/c16-11-4-1-3-10(7-11)8-13-14(18)17(15(20)21-13)9-12-5-2-6-19-12/h1,3-4,7-8,12H,2,5-6,9H2/b13-8+/t12-/m0/s1
InChIKeyHIROVLNEBLWMHZ-OXBCTQFSSA-N
MW384.32 g/mol
LogP3.83
Rot. Bonds3

About (5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1409862) has the molecular formula C15H14BrNO2S2 and a molecular weight of 384.32 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1409862
Molecular FormulaC15H14BrNO2S2
Molecular Weight384.32 g/mol
Exact Mass382.96
IUPAC Name(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(Br)c2)SC(=S)N1C[C@@H]1CCCO1
InChIInChI=1S/C15H14BrNO2S2/c16-11-4-1-3-10(7-11)8-13-14(18)17(15(20)21-13)9-12-5-2-6-19-12/h1,3-4,7-8,12H,2,5-6,9H2/b13-8+/t12-/m0/s1
InChIKeyHIROVLNEBLWMHZ-OXBCTQFSSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860
(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126086383
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344079
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126140831
(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372677
(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27351980
N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126274766
(5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126094966
(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126098622
5-[[4-(diethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3734836
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283430

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1409862) is (5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccc(Br)c2)SC(=S)N1C[C@@H]1CCCO1.
What is the InChIKey of (5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HIROVLNEBLWMHZ-OXBCTQFSSA-N. The full InChI is InChI=1S/C15H14BrNO2S2/c16-11-4-1-3-10(7-11)8-13-14(18)17(15(20)21-13)9-12-5-2-6-19-12/h1,3-4,7-8,12H,2,5-6,9H2/b13-8+/t12-/m0/s1.
What are the key properties of (5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 384.32 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1409862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).