(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H19BrN2O3S2 — CID 1371306

IUPAC(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCOCC1
InChIInChI=1S/C18H19BrN2O3S2/c19-14-4-1-3-13(11-14)12-15-17(23)21(18(25)26-15)6-2-5-16(22)20-7-9-24-10-8-20/h1,3-4,11-12H,2,5-10H2/b15-12-
InChIKeyQBCFTLHTEMRKJK-QINSGFPZSA-N
MW455.40 g/mol
LogP3.29
Rot. Bonds5

About (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1371306) has the molecular formula C18H19BrN2O3S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1371306
Molecular FormulaC18H19BrN2O3S2
Molecular Weight455.40 g/mol
Exact Mass454.00
IUPAC Name(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCOCC1
InChIInChI=1S/C18H19BrN2O3S2/c19-14-4-1-3-13(11-14)12-15-17(23)21(18(25)26-15)6-2-5-16(22)20-7-9-24-10-8-20/h1,3-4,11-12H,2,5-10H2/b15-12-
InChIKeyQBCFTLHTEMRKJK-QINSGFPZSA-N
XLogP3.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1371306) is (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCOCC1.
What is the InChIKey of (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QBCFTLHTEMRKJK-QINSGFPZSA-N. The full InChI is InChI=1S/C18H19BrN2O3S2/c19-14-4-1-3-13(11-14)12-15-17(23)21(18(25)26-15)6-2-5-16(22)20-7-9-24-10-8-20/h1,3-4,11-12H,2,5-10H2/b15-12-.
What are the key properties of (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1371306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).