(5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H17N3O3S2 — CID 126339627

IUPAC(5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])SC1=S
InChIInChI=1S/C18H17N3O3S2/c1-2-9-20-17(22)16(26-18(20)25)11-14-7-5-10-19(14)12-13-6-3-4-8-15(13)21(23)24/h3-8,10-11H,2,9,12H2,1H3/b16-11-
InChIKeyTZSKMMVXWPRZLW-WJDWOHSUSA-N
MW387.49 g/mol
LogP4.06
Rot. Bonds6

About (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126339627) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126339627
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name(5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])SC1=S
InChIInChI=1S/C18H17N3O3S2/c1-2-9-20-17(22)16(26-18(20)25)11-14-7-5-10-19(14)12-13-6-3-4-8-15(13)21(23)24/h3-8,10-11H,2,9,12H2,1H3/b16-11-
InChIKeyTZSKMMVXWPRZLW-WJDWOHSUSA-N
XLogP4.06
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.06
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'}

Analyze (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126337892
(5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336375
propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641888
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345704
1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
CID 126375345
N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280716
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
4-[5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655448
(2-nitrophenyl)methyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 30180317
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126339627) is (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])SC1=S.
What is the InChIKey of (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TZSKMMVXWPRZLW-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-2-9-20-17(22)16(26-18(20)25)11-14-7-5-10-19(14)12-13-6-3-4-8-15(13)21(23)24/h3-8,10-11H,2,9,12H2,1H3/b16-11-.
What are the key properties of (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 387.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126339627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).