(5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one

C12H9N3O3S — CID 138376737

IUPAC(5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/C=C/c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C12H9N3O3S/c13-12-14-11(16)10(19-12)6-2-4-8-3-1-5-9(7-8)15(17)18/h1-7H,(H2,13,14,16)/b4-2+,10-6-
InChIKeyOTAQSFCMERBPRG-QXYPORFMSA-N
MW275.29 g/mol
LogP2.29
Rot. Bonds3

About (5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one

(5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 138376737) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is (5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
PubChem CID138376737
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name(5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/C=C/c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C12H9N3O3S/c13-12-14-11(16)10(19-12)6-2-4-8-3-1-5-9(7-8)15(17)18/h1-7H,(H2,13,14,16)/b4-2+,10-6-
InChIKeyOTAQSFCMERBPRG-QXYPORFMSA-N
XLogP2.29
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (CID 138376737) is (5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/C=C/c2cccc([N+](=O)[O-])c2)S1.
What is the InChIKey of (5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?
The InChIKey is OTAQSFCMERBPRG-QXYPORFMSA-N. The full InChI is InChI=1S/C12H9N3O3S/c13-12-14-11(16)10(19-12)6-2-4-8-3-1-5-9(7-8)15(17)18/h1-7H,(H2,13,14,16)/b4-2+,10-6-.
What are the key properties of (5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?
(5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 275.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 138376737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).