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

C19H17N3O4S2 — CID 142748584

IUPAC(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)CCCN1C(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C19H17N3O4S2/c1-13(23)4-2-11-21-18(24)17(28-19(21)27)12-16-5-3-10-20(16)14-6-8-15(9-7-14)22(25)26/h3,5-10,12H,2,4,11H2,1H3/b17-12-
InChIKeyBKXBTJGZHZOWFE-ATVHPVEESA-N
MW415.50 g/mol
LogP3.96
Rot. Bonds7

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

(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 142748584) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID142748584
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Name(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)CCCN1C(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C19H17N3O4S2/c1-13(23)4-2-11-21-18(24)17(28-19(21)27)12-16-5-3-10-20(16)14-6-8-15(9-7-14)22(25)26/h3,5-10,12H,2,4,11H2,1H3/b17-12-
InChIKeyBKXBTJGZHZOWFE-ATVHPVEESA-N
XLogP3.96
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 142748614
6-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6196345
4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide
CID 142748602
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2190711
methyl 2-[(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177974
3-morpholin-4-yl-N-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4710332
5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334695
4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126061846
(5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 18807182
3-butyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115064
N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3704742
(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2266856

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 142748584) is (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)CCCN1C(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)SC1=S.
What is the InChIKey of (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BKXBTJGZHZOWFE-ATVHPVEESA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-13(23)4-2-11-21-18(24)17(28-19(21)27)12-16-5-3-10-20(16)14-6-8-15(9-7-14)22(25)26/h3,5-10,12H,2,4,11H2,1H3/b17-12-.
What are the key properties of (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 415.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 142748584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).