[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate

C17H9N3O7S2 — CID 3100835

IUPAC[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
SMILESO=C1NC(=S)SC1=Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H9N3O7S2/c21-15-14(29-17(28)18-15)5-9-1-3-13(4-2-9)27-16(22)10-6-11(19(23)24)8-12(7-10)20(25)26/h1-8H,(H,18,21,28)
InChIKeyHOZAUJCRLNXCHL-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.21
Rot. Bonds5

About [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate

[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate (PubChem CID 3100835) has the molecular formula C17H9N3O7S2 and a molecular weight of 431.41 g/mol. Its IUPAC name is [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
PubChem CID3100835
Molecular FormulaC17H9N3O7S2
Molecular Weight431.41 g/mol
Exact Mass430.99
IUPAC Name[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
SMILESO=C1NC(=S)SC1=Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H9N3O7S2/c21-15-14(29-17(28)18-15)5-9-1-3-13(4-2-9)27-16(22)10-6-11(19(23)24)8-12(7-10)20(25)26/h1-8H,(H,18,21,28)
InChIKeyHOZAUJCRLNXCHL-UHFFFAOYSA-N
XLogP3.21
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate 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

[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372
[2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate
CID 6533551
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 135456909
[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 92976069
[2-benzoyloxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 6611151
4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 142041140
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 1369625
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
(5E)-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
[4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 2173927

Frequently Asked Questions

What is the IUPAC name of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The IUPAC name of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate (CID 3100835) is [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The canonical SMILES for [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate is O=C1NC(=S)SC1=Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The InChIKey is HOZAUJCRLNXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3O7S2/c21-15-14(29-17(28)18-15)5-9-1-3-13(4-2-9)27-16(22)10-6-11(19(23)24)8-12(7-10)20(25)26/h1-8H,(H,18,21,28).
What are the key properties of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate?
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate has a molecular weight of 431.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 3100835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).