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

C22H20BrN5O2S — CID 14661284

IUPAC(2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)CS/C1=N\N=C\c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN5O2S/c1-2-3-12-27-20(29)14-31-22(27)26-24-13-19-25-18-7-5-4-6-17(18)21(30)28(19)16-10-8-15(23)9-11-16/h4-11,13H,2-3,12,14H2,1H3/b24-13+,26-22-
InChIKeyMNWBTCXJFUTFLJ-HGUNBPQBSA-N
MW498.41 g/mol
LogP4.21
Rot. Bonds6

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

(2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one (PubChem CID 14661284) has the molecular formula C22H20BrN5O2S and a molecular weight of 498.41 g/mol. Its IUPAC name is (2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one
PubChem CID14661284
Molecular FormulaC22H20BrN5O2S
Molecular Weight498.41 g/mol
Exact Mass497.05
IUPAC Name(2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)CS/C1=N\N=C\c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN5O2S/c1-2-3-12-27-20(29)14-31-22(27)26-24-13-19-25-18-7-5-4-6-17(18)21(30)28(19)16-10-8-15(23)9-11-16/h4-11,13H,2-3,12,14H2,1H3/b24-13+,26-22-
InChIKeyMNWBTCXJFUTFLJ-HGUNBPQBSA-N
XLogP4.21
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.21
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'}

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Related Compounds

(2Z)-3-butyl-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 14661277
3-(4-bromophenyl)-2-(2-naphthalen-1-ylethenyl)quinazolin-4-one
CID 554530
3-(4-bromophenyl)-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 3700273
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-methylphenyl)quinazolin-4-one
CID 3125319
2,3-bis(4-bromophenyl)quinazolin-4-one
CID 3707353
N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 10072616
3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 135757484
3-(4-bromophenyl)-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-one
CID 92919266
(2E)-3-benzyl-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6879010
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
(2E,5E)-5-[(2-methoxyphenyl)methylidene]-2-[(E)-(4-oxo-3-phenylquinazolin-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135430380
(2E)-3-benzyl-2-[(E)-benzylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6886864

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one (CID 14661284) is (2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one is CCCCN1C(=O)CS/C1=N\N=C\c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of (2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one?
The InChIKey is MNWBTCXJFUTFLJ-HGUNBPQBSA-N. The full InChI is InChI=1S/C22H20BrN5O2S/c1-2-3-12-27-20(29)14-31-22(27)26-24-13-19-25-18-7-5-4-6-17(18)21(30)28(19)16-10-8-15(23)9-11-16/h4-11,13H,2-3,12,14H2,1H3/b24-13+,26-22-.
What are the key properties of (2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one?
(2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one has a molecular weight of 498.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]methylidenehydrazinylidene]-3-butyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 14661284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).