(5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H15BrN2O4S2 — CID 50870401

IUPAC(5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cc(Br)cc([N+](=O)[O-])c2O)SC(=S)N1C1CCCCC1
InChIInChI=1S/C16H15BrN2O4S2/c17-10-6-9(14(20)12(8-10)19(22)23)7-13-15(21)18(16(24)25-13)11-4-2-1-3-5-11/h6-8,11,20H,1-5H2/b13-7+
InChIKeyWWABUKWZBAQZOL-NTUHNPAUSA-N
MW443.34 g/mol
LogP4.60
Rot. Bonds3

About (5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870401) has the molecular formula C16H15BrN2O4S2 and a molecular weight of 443.34 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50870401
Molecular FormulaC16H15BrN2O4S2
Molecular Weight443.34 g/mol
Exact Mass441.97
IUPAC Name(5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cc(Br)cc([N+](=O)[O-])c2O)SC(=S)N1C1CCCCC1
InChIInChI=1S/C16H15BrN2O4S2/c17-10-6-9(14(20)12(8-10)19(22)23)7-13-15(21)18(16(24)25-13)11-4-2-1-3-5-11/h6-8,11,20H,1-5H2/b13-7+
InChIKeyWWABUKWZBAQZOL-NTUHNPAUSA-N
XLogP4.60
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.60
H-Bond Donors ≤ 51
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

5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4158038
3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3946384
3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2861101
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346106
(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 171983375
(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357362
(5Z)-3-cyclohexyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357375
(5E)-3-cyclohexyl-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1341138
3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3121270
(5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89493159
(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126113711
3-cyclohexyl-2-cyclohexylimino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3911629

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870401) is (5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)cc([N+](=O)[O-])c2O)SC(=S)N1C1CCCCC1.
What is the InChIKey of (5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WWABUKWZBAQZOL-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H15BrN2O4S2/c17-10-6-9(14(20)12(8-10)19(22)23)7-13-15(21)18(16(24)25-13)11-4-2-1-3-5-11/h6-8,11,20H,1-5H2/b13-7+.
What are the key properties of (5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 443.34 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).