(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14N2O3S2 — CID 6981641

IUPAC(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H](c1ccccc1)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C18H14N2O3S2/c1-12(14-7-3-2-4-8-14)19-17(21)16(25-18(19)24)11-13-6-5-9-15(10-13)20(22)23/h2-12H,1H3/b16-11-/t12-/m0/s1
InChIKeyJEKGLNUTGNXJHY-IEMQHYRPSA-N
MW370.46 g/mol
LogP4.56
Rot. Bonds4

About (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6981641) has the molecular formula C18H14N2O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6981641
Molecular FormulaC18H14N2O3S2
Molecular Weight370.46 g/mol
Exact Mass370.04
IUPAC Name(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H](c1ccccc1)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C18H14N2O3S2/c1-12(14-7-3-2-4-8-14)19-17(21)16(25-18(19)24)11-13-6-5-9-15(10-13)20(22)23/h2-12H,1H3/b16-11-/t12-/m0/s1
InChIKeyJEKGLNUTGNXJHY-IEMQHYRPSA-N
XLogP4.56
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.56
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': '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)-5-[(3-hydroxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7317845
[2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 6511439
(2R)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 2177007
2-[2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 16797863
5-[(3,4-dichlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5214658
4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841570
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2042422
5-(1,3-benzodioxol-5-ylmethylidene)-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4577164
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293179

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6981641) is (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S.
What is the InChIKey of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JEKGLNUTGNXJHY-IEMQHYRPSA-N. The full InChI is InChI=1S/C18H14N2O3S2/c1-12(14-7-3-2-4-8-14)19-17(21)16(25-18(19)24)11-13-6-5-9-15(10-13)20(22)23/h2-12H,1H3/b16-11-/t12-/m0/s1.
What are the key properties of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 370.46 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6981641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).