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

C20H16FN3O4S2 — CID 5031639

IUPAC3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1c1cccc(F)c1
InChIInChI=1S/C20H16FN3O4S2/c21-14-2-1-3-15(12-14)23-19(25)18(30-20(23)29)11-13-10-16(24(26)27)4-5-17(13)22-6-8-28-9-7-22/h1-5,10-12H,6-9H2
InChIKeyNXYCGVNKKVYJTI-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.98
Rot. Bonds4

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

3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5031639) has the molecular formula C20H16FN3O4S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5031639
Molecular FormulaC20H16FN3O4S2
Molecular Weight445.50 g/mol
Exact Mass445.06
IUPAC Name3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1c1cccc(F)c1
InChIInChI=1S/C20H16FN3O4S2/c21-14-2-1-3-15(12-14)23-19(25)18(30-20(23)29)11-13-10-16(24(26)27)4-5-17(13)22-6-8-28-9-7-22/h1-5,10-12H,6-9H2
InChIKeyNXYCGVNKKVYJTI-UHFFFAOYSA-N
XLogP3.98
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
(5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353507
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
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351297
(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-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6092372
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-chlorophenyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872227
(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
3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117421

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5031639) is 3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NXYCGVNKKVYJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S2/c21-14-2-1-3-15(12-14)23-19(25)18(30-20(23)29)11-13-10-16(24(26)27)4-5-17(13)22-6-8-28-9-7-22/h1-5,10-12H,6-9H2.
What are the key properties of 3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 445.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5031639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).