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

C15H15N5O4S — CID 135491392

IUPAC(2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H15N5O4S/c1-2-3-6-19-12(21)8-25-15(19)18-17-13-10-7-9(20(23)24)4-5-11(10)16-14(13)22/h4-5,7H,2-3,6,8H2,1H3,(H,16,17,22)/b18-15+
InChIKeyHQSMKPLACSAXND-OBGWFSINSA-N
MW361.38 g/mol
LogP1.98
Rot. Bonds5

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

(2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135491392) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is (2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135491392
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name(2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H15N5O4S/c1-2-3-6-19-12(21)8-25-15(19)18-17-13-10-7-9(20(23)24)4-5-11(10)16-14(13)22/h4-5,7H,2-3,6,8H2,1H3,(H,16,17,22)/b18-15+
InChIKeyHQSMKPLACSAXND-OBGWFSINSA-N
XLogP1.98
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.98
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-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135491392) is (2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is CCCCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is HQSMKPLACSAXND-OBGWFSINSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-2-3-6-19-12(21)8-25-15(19)18-17-13-10-7-9(20(23)24)4-5-11(10)16-14(13)22/h4-5,7H,2-3,6,8H2,1H3,(H,16,17,22)/b18-15+.
What are the key properties of (2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 361.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135491392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).