(2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C18H13N5O4S — CID 135491398

IUPAC(2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CS/C2=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H13N5O4S/c1-10-2-4-11(5-3-10)22-15(24)9-28-18(22)21-20-16-13-8-12(23(26)27)6-7-14(13)19-17(16)25/h2-8H,9H2,1H3,(H,19,20,25)/b21-18+
InChIKeyGHUIPEQZXDMLQO-DYTRJAOYSA-N
MW395.40 g/mol
LogP2.70
Rot. Bonds3

About (2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135491398) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is (2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135491398
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC Name(2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CS/C2=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H13N5O4S/c1-10-2-4-11(5-3-10)22-15(24)9-28-18(22)21-20-16-13-8-12(23(26)27)6-7-14(13)19-17(16)25/h2-8H,9H2,1H3,(H,19,20,25)/b21-18+
InChIKeyGHUIPEQZXDMLQO-DYTRJAOYSA-N
XLogP2.70
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'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)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135491398) is (2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)CS/C2=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of (2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is GHUIPEQZXDMLQO-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c1-10-2-4-11(5-3-10)22-15(24)9-28-18(22)21-20-16-13-8-12(23(26)27)6-7-14(13)19-17(16)25/h2-8H,9H2,1H3,(H,19,20,25)/b21-18+.
What are the key properties of (2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 395.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-methylphenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135491398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).