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

C20H15N3O3S2 — CID 126335474

IUPAC(5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21
InChIInChI=1S/C20H15N3O3S2/c1-2-21-12-13(16-8-3-4-9-17(16)21)10-18-19(24)22(20(27)28-18)14-6-5-7-15(11-14)23(25)26/h3-12H,2H2,1H3/b18-10+
InChIKeyDXBVLQAQTHDSNW-VCHYOVAHSA-N
MW409.49 g/mol
LogP4.98
Rot. Bonds4

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

(5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335474) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126335474
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC Name(5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21
InChIInChI=1S/C20H15N3O3S2/c1-2-21-12-13(16-8-3-4-9-17(16)21)10-18-19(24)22(20(27)28-18)14-6-5-7-15(11-14)23(25)26/h3-12H,2H2,1H3/b18-10+
InChIKeyDXBVLQAQTHDSNW-VCHYOVAHSA-N
XLogP4.98
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2921697
(5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357054
(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872226
(5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347429
(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-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126211771
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513785
(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353192
(5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349358
(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355682
(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124646429
3-[(5Z)-5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2202083

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335474) is (5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21.
What is the InChIKey of (5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DXBVLQAQTHDSNW-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c1-2-21-12-13(16-8-3-4-9-17(16)21)10-18-19(24)22(20(27)28-18)14-6-5-7-15(11-14)23(25)26/h3-12H,2H2,1H3/b18-10+.
What are the key properties of (5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-ethylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).