(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22N4O4S2 — CID 126351297

IUPAC(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)SC2=S)cc1
InChIInChI=1S/C22H22N4O4S2/c1-23(2)16-3-5-17(6-4-16)25-21(27)20(32-22(25)31)14-15-13-18(26(28)29)7-8-19(15)24-9-11-30-12-10-24/h3-8,13-14H,9-12H2,1-2H3/b20-14-
InChIKeyLJIVAIDKARDWBQ-ZHZULCJRSA-N
MW470.58 g/mol
LogP3.90
Rot. Bonds5

About (5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351297) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126351297
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)SC2=S)cc1
InChIInChI=1S/C22H22N4O4S2/c1-23(2)16-3-5-17(6-4-16)25-21(27)20(32-22(25)31)14-15-13-18(26(28)29)7-8-19(15)24-9-11-30-12-10-24/h3-8,13-14H,9-12H2,1-2H3/b20-14-
InChIKeyLJIVAIDKARDWBQ-ZHZULCJRSA-N
XLogP3.90
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650398
3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5031639
(5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353507
(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349465
N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126106736
3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126102461
5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2939296
2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 73462797
(5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357800
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 126015358
(5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772742
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351297) is (5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)SC2=S)cc1.
What is the InChIKey of (5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LJIVAIDKARDWBQ-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-23(2)16-3-5-17(6-4-16)25-21(27)20(32-22(25)31)14-15-13-18(26(28)29)7-8-19(15)24-9-11-30-12-10-24/h3-8,13-14H,9-12H2,1-2H3/b20-14-.
What are the key properties of (5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 470.58 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).