(5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C12H11BrN2OS2 — CID 2732118

IUPAC(5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)/C=C1\SC(=S)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H11BrN2OS2/c1-14(2)7-10-11(16)15(12(17)18-10)9-5-3-8(13)4-6-9/h3-7H,1-2H3/b10-7-
InChIKeyBIYUTJFEUGPKRP-YFHOEESVSA-N
MW343.27 g/mol
LogP3.22
Rot. Bonds2

About (5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2732118) has the molecular formula C12H11BrN2OS2 and a molecular weight of 343.27 g/mol. Its IUPAC name is (5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2732118
Molecular FormulaC12H11BrN2OS2
Molecular Weight343.27 g/mol
Exact Mass341.95
IUPAC Name(5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)/C=C1\SC(=S)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H11BrN2OS2/c1-14(2)7-10-11(16)15(12(17)18-10)9-5-3-8(13)4-6-9/h3-7H,1-2H3/b10-7-
InChIKeyBIYUTJFEUGPKRP-YFHOEESVSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.22
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

3-(3-Bromophenyl)-2-thioxo-1,3-thiazolidin-4-one
CID 2731872
3-ethyl-5-[3-(N-methylanilino)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 327529
5-(1-methyl-2(1H)-pyridinylidene)-3-phenyl-2-thioxo-1,3-thiazolidin-4-one
CID 2259949
N-[(Z)-(4-oxo-3-phenyl-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
CID 1849927
5-[(Dimethylamino)methylidene]-3-(4-fluorophenyl)-2-thioxo-1,3-thiazolan-4-one
CID 2732119
Acetamide, N-[(3-ethyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-N-phenyl-
CID 107457
Rhodanine, 3-(p-bromophenyl)-
CID 99598
N-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylpropanamide
CID 45488635
4-Amino-3-(4-bromophenyl)-2,3-dihydro-2-thioxo-5-thiazolecarboxamide
CID 3561164
5-(Dimethylaminomethylidene)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3522730
3-(4-Bromophenyl)-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 209691
3-(4-Bromophenyl)-5-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 211727

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2732118) is (5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)/C=C1\SC(=S)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BIYUTJFEUGPKRP-YFHOEESVSA-N. The full InChI is InChI=1S/C12H11BrN2OS2/c1-14(2)7-10-11(16)15(12(17)18-10)9-5-3-8(13)4-6-9/h3-7H,1-2H3/b10-7-.
What are the key properties of (5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.27 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-bromophenyl)-5-(dimethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2732118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).