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

C18H12N2OS2 — CID 21374488

IUPAC(5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cccn1-c1ccc2ccccc2c1
InChIInChI=1S/C18H12N2OS2/c21-17-16(23-18(22)19-17)11-14-6-3-9-20(14)15-8-7-12-4-1-2-5-13(12)10-15/h1-11H,(H,19,21,22)/b16-11+
InChIKeyPRLVKUWFQZXUFL-LFIBNONCSA-N
MW336.44 g/mol
LogP4.12
Rot. Bonds2

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

(5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 21374488) has the molecular formula C18H12N2OS2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID21374488
Molecular FormulaC18H12N2OS2
Molecular Weight336.44 g/mol
Exact Mass336.04
IUPAC Name(5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cccn1-c1ccc2ccccc2c1
InChIInChI=1S/C18H12N2OS2/c21-17-16(23-18(22)19-17)11-14-6-3-9-20(14)15-8-7-12-4-1-2-5-13(12)10-15/h1-11H,(H,19,21,22)/b16-11+
InChIKeyPRLVKUWFQZXUFL-LFIBNONCSA-N
XLogP4.12
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2902036
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342290
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126022054
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4273831
(5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135563318
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6516566
5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2901129
(5Z)-3-[(4-methylphenyl)methyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 21374628
(5Z)-5-(1-benzothiophen-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19374987
(5E)-1-(3-chlorophenyl)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21374557
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 21374627

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 21374488) is (5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1cccn1-c1ccc2ccccc2c1.
What is the InChIKey of (5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PRLVKUWFQZXUFL-LFIBNONCSA-N. The full InChI is InChI=1S/C18H12N2OS2/c21-17-16(23-18(22)19-17)11-14-6-3-9-20(14)15-8-7-12-4-1-2-5-13(12)10-15/h1-11H,(H,19,21,22)/b16-11+.
What are the key properties of (5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 336.44 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 21374488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).