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

C16H17N5O4S — CID 135491401

IUPAC(2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(C)S/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H17N5O4S/c1-3-4-7-20-15(23)9(2)26-16(20)19-18-13-11-8-10(21(24)25)5-6-12(11)17-14(13)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18,22)/b19-16+
InChIKeyCGFACFWDFRVESF-KNTRCKAVSA-N
MW375.41 g/mol
LogP2.37
Rot. Bonds5

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

(2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135491401) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is (2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135491401
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name(2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(C)S/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H17N5O4S/c1-3-4-7-20-15(23)9(2)26-16(20)19-18-13-11-8-10(21(24)25)5-6-12(11)17-14(13)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18,22)/b19-16+
InChIKeyCGFACFWDFRVESF-KNTRCKAVSA-N
XLogP2.37
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.37
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-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135491401) is (2E)-3-butyl-5-methyl-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-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is CCCCN1C(=O)C(C)S/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is CGFACFWDFRVESF-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-3-4-7-20-15(23)9(2)26-16(20)19-18-13-11-8-10(21(24)25)5-6-12(11)17-14(13)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18,22)/b19-16+.
What are the key properties of (2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 375.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135491401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).