(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H10N2O4S2 — CID 1369057

IUPAC(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])SC(=S)N1Cc1ccco1
InChIInChI=1S/C15H10N2O4S2/c18-14-13(8-10-4-1-2-6-12(10)17(19)20)23-15(22)16(14)9-11-5-3-7-21-11/h1-8H,9H2/b13-8+
InChIKeySAYINLAWDRJORQ-MDWZMJQESA-N
MW346.39 g/mol
LogP3.59
Rot. Bonds4

About (5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1369057) has the molecular formula C15H10N2O4S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1369057
Molecular FormulaC15H10N2O4S2
Molecular Weight346.39 g/mol
Exact Mass346.01
IUPAC Name(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])SC(=S)N1Cc1ccco1
InChIInChI=1S/C15H10N2O4S2/c18-14-13(8-10-4-1-2-6-12(10)17(19)20)23-15(22)16(14)9-11-5-3-7-21-11/h1-8H,9H2/b13-8+
InChIKeySAYINLAWDRJORQ-MDWZMJQESA-N
XLogP3.59
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.59
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'}

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Related Compounds

(5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1310535
4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
CID 2176320
5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3758578
3-(furan-2-ylmethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205840
(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2177639
6-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3363564
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514508
(5Z)-3-(furan-2-ylmethyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1290545
3-(furan-2-ylmethyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2928154
2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862665
(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1319990
(5Z)-5-[(5-bromofuran-2-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191794

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1369057) is (5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2[N+](=O)[O-])SC(=S)N1Cc1ccco1.
What is the InChIKey of (5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SAYINLAWDRJORQ-MDWZMJQESA-N. The full InChI is InChI=1S/C15H10N2O4S2/c18-14-13(8-10-4-1-2-6-12(10)17(19)20)23-15(22)16(14)9-11-5-3-7-21-11/h1-8H,9H2/b13-8+.
What are the key properties of (5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 346.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1369057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).