2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate

C12H8BrN2O4S2- — CID 2256467

IUPAC2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
SMILESCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])SC1=S
InChIInChI=1S/C12H9BrN2O4S2/c1-2-14-11(17)9(21-12(14)20)4-6-3-7(15(18)19)5-8(13)10(6)16/h3-5,16H,2H2,1H3/p-1/b9-4+
InChIKeyPQYVNEYUADBGFK-RUDMXATFSA-M
MW388.24 g/mol
LogP2.65
Rot. Bonds3

About 2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate

2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate (PubChem CID 2256467) has the molecular formula C12H8BrN2O4S2- and a molecular weight of 388.24 g/mol. Its IUPAC name is 2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
PubChem CID2256467
Molecular FormulaC12H8BrN2O4S2-
Molecular Weight388.24 g/mol
Exact Mass386.91
IUPAC Name2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
SMILESCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])SC1=S
InChIInChI=1S/C12H9BrN2O4S2/c1-2-14-11(17)9(21-12(14)20)4-6-3-7(15(18)19)5-8(13)10(6)16/h3-5,16H,2H2,1H3/p-1/b9-4+
InChIKeyPQYVNEYUADBGFK-RUDMXATFSA-M
XLogP2.65
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873200
(5E)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872088
2-ethoxy-6-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
CID 2251827
2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 2286262
3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3607273
(5Z)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126391406
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2173857
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206926
(5Z)-3-ethyl-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126384076
(5Z)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126014793
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 30907053

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate?
The IUPAC name of 2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate (CID 2256467) is 2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate.
What is the SMILES notation for 2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate?
The canonical SMILES for 2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate is CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])SC1=S.
What is the InChIKey of 2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate?
The InChIKey is PQYVNEYUADBGFK-RUDMXATFSA-M. The full InChI is InChI=1S/C12H9BrN2O4S2/c1-2-14-11(17)9(21-12(14)20)4-6-3-7(15(18)19)5-8(13)10(6)16/h3-5,16H,2H2,1H3/p-1/b9-4+.
What are the key properties of 2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate?
2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate has a molecular weight of 388.24 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate is sourced from PubChem (CID 2256467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).