5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H17N3O3S2 — CID 1328991

IUPAC5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC1=S
InChIInChI=1S/C22H17N3O3S2/c1-2-11-24-21(26)20(30-22(24)29)12-16-14-23(19-6-4-3-5-18(16)19)13-15-7-9-17(10-8-15)25(27)28/h2-10,12,14H,1,11,13H2
InChIKeyFNPOROPNLFCQDB-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.99
Rot. Bonds6

About 5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1328991) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1328991
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC Name5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC1=S
InChIInChI=1S/C22H17N3O3S2/c1-2-11-24-21(26)20(30-22(24)29)12-16-14-23(19-6-4-3-5-18(16)19)13-15-7-9-17(10-8-15)25(27)28/h2-10,12,14H,1,11,13H2
InChIKeyFNPOROPNLFCQDB-UHFFFAOYSA-N
XLogP4.99
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873333
5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904897
(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872226
(5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872871
(5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126105638
(5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349358
(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126211771
3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile
CID 30234196
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
(5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357054
5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2921697
2-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57300355

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1328991) is 5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC1=S.
What is the InChIKey of 5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FNPOROPNLFCQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-2-11-24-21(26)20(30-22(24)29)12-16-14-23(19-6-4-3-5-18(16)19)13-15-7-9-17(10-8-15)25(27)28/h2-10,12,14H,1,11,13H2.
What are the key properties of 5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 435.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1328991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).