3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

C21H19N3OS2 — CID 4608464

IUPAC3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
SMILESCN1C(=CC=C2SC(=S)N(c3cccnc3)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C21H19N3OS2/c1-21(2)15-8-4-5-9-16(15)23(3)18(21)11-10-17-19(25)24(20(26)27-17)14-7-6-12-22-13-14/h4-13H,1-3H3
InChIKeyJFMHWBAMAGEWAS-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.64
Rot. Bonds2

About 3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (PubChem CID 4608464) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
PubChem CID4608464
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
SMILESCN1C(=CC=C2SC(=S)N(c3cccnc3)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C21H19N3OS2/c1-21(2)15-8-4-5-9-16(15)23(3)18(21)11-10-17-19(25)24(20(26)27-17)14-7-6-12-22-13-14/h4-13H,1-3H3
InChIKeyJFMHWBAMAGEWAS-UHFFFAOYSA-N
XLogP4.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate
CID 7912414
3-pyridin-3-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334762
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2-[4-oxo-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)but-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 59116320
(5Z)-5-[(2-fluorophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40700835
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
CID 58473494
(5Z)-5-[(4-ethylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7516014
5-(naphthalen-1-ylmethylidene)-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3328581
5-[(5-methylfuran-2-yl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4692283
2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one
CID 54402595
(5Z)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24656178
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1397809

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (CID 4608464) is 3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is CN1C(=CC=C2SC(=S)N(c3cccnc3)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?
The InChIKey is JFMHWBAMAGEWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-21(2)15-8-4-5-9-16(15)23(3)18(21)11-10-17-19(25)24(20(26)27-17)14-7-6-12-22-13-14/h4-13H,1-3H3.
What are the key properties of 3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?
3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 393.54 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-2-sulfanylidene-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4608464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).