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

C16H10N2O3S — CID 2097942

IUPAC(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESO=C1N=C(c2ccccc2)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O3S/c19-15-14(10-11-6-8-13(9-7-11)18(20)21)22-16(17-15)12-4-2-1-3-5-12/h1-10H/b14-10-
InChIKeyNHGQGAQKVJDQQJ-UVTDQMKNSA-N
MW310.33 g/mol
LogP3.66
Rot. Bonds3

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

(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one (PubChem CID 2097942) has the molecular formula C16H10N2O3S and a molecular weight of 310.33 g/mol. Its IUPAC name is (5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
PubChem CID2097942
Molecular FormulaC16H10N2O3S
Molecular Weight310.33 g/mol
Exact Mass310.04
IUPAC Name(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESO=C1N=C(c2ccccc2)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O3S/c19-15-14(10-11-6-8-13(9-7-11)18(20)21)22-16(17-15)12-4-2-1-3-5-12/h1-10H/b14-10-
InChIKeyNHGQGAQKVJDQQJ-UVTDQMKNSA-N
XLogP3.66
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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'}

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Related Compounds

(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 6528864
5-(naphthalen-2-ylmethylidene)-2-phenyl-1,3-thiazol-4-one
CID 788766
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 7206300
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 5350310
5-[(2-methylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 175143349
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 750679
(5E)-5-(anthracen-9-ylmethylidene)-2-phenyl-1,3-thiazol-4-one
CID 2281221
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 5411248
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
(5Z)-5-[(5-iodofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 5377235
5-[(2-methoxyphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 3916048
4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one
CID 3089572

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one (CID 2097942) is (5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one is O=C1N=C(c2ccccc2)S/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The InChIKey is NHGQGAQKVJDQQJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H10N2O3S/c19-15-14(10-11-6-8-13(9-7-11)18(20)21)22-16(17-15)12-4-2-1-3-5-12/h1-10H/b14-10-.
What are the key properties of (5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one has a molecular weight of 310.33 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one is sourced from PubChem (CID 2097942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).