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

C21H19N3O4S3 — CID 126353507

IUPAC(5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)SC2=S)c1
InChIInChI=1S/C21H19N3O4S3/c1-30-17-4-2-3-15(13-17)23-20(25)19(31-21(23)29)12-14-11-16(24(26)27)5-6-18(14)22-7-9-28-10-8-22/h2-6,11-13H,7-10H2,1H3/b19-12-
InChIKeyMJLGKWNUYOAZAK-UNOMPAQXSA-N
MW473.60 g/mol
LogP4.56
Rot. Bonds5

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

(5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126353507) has the molecular formula C21H19N3O4S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is (5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126353507
Molecular FormulaC21H19N3O4S3
Molecular Weight473.60 g/mol
Exact Mass473.05
IUPAC Name(5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)SC2=S)c1
InChIInChI=1S/C21H19N3O4S3/c1-30-17-4-2-3-15(13-17)23-20(25)19(31-21(23)29)12-14-11-16(24(26)27)5-6-18(14)22-7-9-28-10-8-22/h2-6,11-13H,7-10H2,1H3/b19-12-
InChIKeyMJLGKWNUYOAZAK-UNOMPAQXSA-N
XLogP4.56
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.56
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

3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5031639
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650398
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351297
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
(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349465
3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126102461
(5E)-3-(3-chlorophenyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872227
N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126107477
(5E)-3-(3-methylsulfanylphenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356413
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713749
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513785
(5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357054

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126353507) is (5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CSc1cccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)SC2=S)c1.
What is the InChIKey of (5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MJLGKWNUYOAZAK-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H19N3O4S3/c1-30-17-4-2-3-15(13-17)23-20(25)19(31-21(23)29)12-14-11-16(24(26)27)5-6-18(14)22-7-9-28-10-8-22/h2-6,11-13H,7-10H2,1H3/b19-12-.
What are the key properties of (5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.60 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126353507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).