(2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C22H21N5O2S — CID 14661277

IUPAC(2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)CS/C1=N\N=C\c1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H21N5O2S/c1-2-3-13-26-20(28)15-30-22(26)25-23-14-19-24-18-12-8-7-11-17(18)21(29)27(19)16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3/b23-14+,25-22-
InChIKeyXISHGSUCAWCYPE-PXESAMTJSA-N
MW419.51 g/mol
LogP3.45
Rot. Bonds6

About (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 14661277) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID14661277
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name(2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)CS/C1=N\N=C\c1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H21N5O2S/c1-2-3-13-26-20(28)15-30-22(26)25-23-14-19-24-18-12-8-7-11-17(18)21(29)27(19)16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3/b23-14+,25-22-
InChIKeyXISHGSUCAWCYPE-PXESAMTJSA-N
XLogP3.45
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one
CID 14661284
N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 10072616
(2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135430380
2-[2-(4-ethylphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2957556
2-ethyl-3-phenylquinazolin-4-one
CID 719985
(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 6887669
3-phenyl-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-one
CID 7822082
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
2-ethoxy-3-phenylquinazolin-4-one
CID 71404213
2-amino-3-butylquinazolin-4-one
CID 71653207
(E)-N-[(Z)-[4-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]phenyl]methylideneamino]-3-phenylprop-2-enamide
CID 6449263
2-benzyl-3-butylquinazolin-4-one
CID 12563436

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 14661277) is (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCN1C(=O)CS/C1=N\N=C\c1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is XISHGSUCAWCYPE-PXESAMTJSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-3-13-26-20(28)15-30-22(26)25-23-14-19-24-18-12-8-7-11-17(18)21(29)27(19)16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3/b23-14+,25-22-.
What are the key properties of (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 419.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 14661277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).