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

C14H8N2O3S3 — CID 2175931

IUPAC(5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc([N+](=O)[O-])s2)SC(=S)N1c1ccccc1
InChIInChI=1S/C14H8N2O3S3/c17-13-11(8-10-6-7-12(21-10)16(18)19)22-14(20)15(13)9-4-2-1-3-5-9/h1-8H/b11-8+
InChIKeyMWNQGKOFXADLSH-DHZHZOJOSA-N
MW348.43 g/mol
LogP4.06
Rot. Bonds3

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

(5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2175931) has the molecular formula C14H8N2O3S3 and a molecular weight of 348.43 g/mol. Its IUPAC name is (5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2175931
Molecular FormulaC14H8N2O3S3
Molecular Weight348.43 g/mol
Exact Mass347.97
IUPAC Name(5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc([N+](=O)[O-])s2)SC(=S)N1c1ccccc1
InChIInChI=1S/C14H8N2O3S3/c17-13-11(8-10-6-7-12(21-10)16(18)19)22-14(20)15(13)9-4-2-1-3-5-9/h1-8H/b11-8+
InChIKeyMWNQGKOFXADLSH-DHZHZOJOSA-N
XLogP4.06
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
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'}

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Related Compounds

(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24564692
2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2244225
2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 6995932
5-[(4-methyl-3-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914061
5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917287
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6517555
(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650363
(5Z)-3-(4-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378569
(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360732

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2175931) is (5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc([N+](=O)[O-])s2)SC(=S)N1c1ccccc1.
What is the InChIKey of (5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MWNQGKOFXADLSH-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H8N2O3S3/c17-13-11(8-10-6-7-12(21-10)16(18)19)22-14(20)15(13)9-4-2-1-3-5-9/h1-8H/b11-8+.
What are the key properties of (5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 348.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2175931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).