(2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one

C12H8N4O3S2 — CID 136969154

IUPAC(2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N/c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)N1
InChIInChI=1S/C12H8N4O3S2/c17-10-6-21-12(14-10)15-11-13-9(5-20-11)7-1-3-8(4-2-7)16(18)19/h1-5H,6H2,(H,13,14,15,17)
InChIKeyUGQVBGOXPMGUDQ-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.57
Rot. Bonds3

About (2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one

(2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one (PubChem CID 136969154) has the molecular formula C12H8N4O3S2 and a molecular weight of 320.36 g/mol. Its IUPAC name is (2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one
PubChem CID136969154
Molecular FormulaC12H8N4O3S2
Molecular Weight320.36 g/mol
Exact Mass320.00
IUPAC Name(2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N/c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)N1
InChIInChI=1S/C12H8N4O3S2/c17-10-6-21-12(14-10)15-11-13-9(5-20-11)7-1-3-8(4-2-7)16(18)19/h1-5H,6H2,(H,13,14,15,17)
InChIKeyUGQVBGOXPMGUDQ-UHFFFAOYSA-N
XLogP2.57
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one (CID 136969154) is (2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one is O=C1CS/C(=N/c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)N1.
What is the InChIKey of (2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one?
The InChIKey is UGQVBGOXPMGUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3S2/c17-10-6-21-12(14-10)15-11-13-9(5-20-11)7-1-3-8(4-2-7)16(18)19/h1-5H,6H2,(H,13,14,15,17).
What are the key properties of (2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one?
(2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one has a molecular weight of 320.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136969154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).