(4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one

C17H12N2O3S — CID 5293905

IUPAC(4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)S2)cc1
InChIInChI=1S/C17H12N2O3S/c1-11-5-7-13(8-6-11)16-18-15(17(20)23-16)10-12-3-2-4-14(9-12)19(21)22/h2-10H,1H3/b15-10-
InChIKeyYQSGFAJVDVFGFI-GDNBJRDFSA-N
MW324.36 g/mol
LogP3.96
Rot. Bonds3

About (4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one

(4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 5293905) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is (4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one
PubChem CID5293905
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name(4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)S2)cc1
InChIInChI=1S/C17H12N2O3S/c1-11-5-7-13(8-6-11)16-18-15(17(20)23-16)10-12-3-2-4-14(9-12)19(21)22/h2-10H,1H3/b15-10-
InChIKeyYQSGFAJVDVFGFI-GDNBJRDFSA-N
XLogP3.96
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
CID 867798
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one
CID 3089572
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523291
(NE)-4-methyl-N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 171982869
3-[(4-methylphenyl)methyl]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926271

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one (CID 5293905) is (4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one is Cc1ccc(C2=N/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)S2)cc1.
What is the InChIKey of (4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is YQSGFAJVDVFGFI-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12N2O3S/c1-11-5-7-13(8-6-11)16-18-15(17(20)23-16)10-12-3-2-4-14(9-12)19(21)22/h2-10H,1H3/b15-10-.
What are the key properties of (4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one?
(4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 324.36 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 5293905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).