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

C19H18N4O4S2 — CID 6531349

IUPAC(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)CC1
InChIInChI=1S/C19H18N4O4S2/c1-20-8-10-21(11-9-20)22-18(24)17(29-19(22)28)12-13-6-7-16(27-13)14-4-2-3-5-15(14)23(25)26/h2-7,12H,8-11H2,1H3/b17-12-
InChIKeyRMDOTXRZIZOTNG-ATVHPVEESA-N
MW430.51 g/mol
LogP3.22
Rot. Bonds4

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

(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6531349) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6531349
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Name(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)CC1
InChIInChI=1S/C19H18N4O4S2/c1-20-8-10-21(11-9-20)22-18(24)17(29-19(22)28)12-13-6-7-16(27-13)14-4-2-3-5-15(14)23(25)26/h2-7,12H,8-11H2,1H3/b17-12-
InChIKeyRMDOTXRZIZOTNG-ATVHPVEESA-N
XLogP3.22
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531352
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
3-(2-methoxyethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874969
(5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6070311
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230000
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5452661
methyl 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 126223148
3-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514732
4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 4710281
2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6131479
4-methyl-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6136445
3-(2,4-dichlorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2923523

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6531349) is (5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)CC1.
What is the InChIKey of (5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RMDOTXRZIZOTNG-ATVHPVEESA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-20-8-10-21(11-9-20)22-18(24)17(29-19(22)28)12-13-6-7-16(27-13)14-4-2-3-5-15(14)23(25)26/h2-7,12H,8-11H2,1H3/b17-12-.
What are the key properties of (5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 430.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6531349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).