(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one

C16H12N2O4S — CID 6952361

IUPAC(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccsc1/C=C1\N=C(c2cccc([N+](=O)[O-])c2C)OC1=O
InChIInChI=1S/C16H12N2O4S/c1-9-6-7-23-14(9)8-12-16(19)22-15(17-12)11-4-3-5-13(10(11)2)18(20)21/h3-8H,1-2H3/b12-8-
InChIKeyDKQNIKQGHJPBMW-WQLSENKSSA-N
MW328.35 g/mol
LogP3.62
Rot. Bonds3

About (4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 6952361) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is (4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID6952361
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccsc1/C=C1\N=C(c2cccc([N+](=O)[O-])c2C)OC1=O
InChIInChI=1S/C16H12N2O4S/c1-9-6-7-23-14(9)8-12-16(19)22-15(17-12)11-4-3-5-13(10(11)2)18(20)21/h3-8H,1-2H3/b12-8-
InChIKeyDKQNIKQGHJPBMW-WQLSENKSSA-N
XLogP3.62
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6520664
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666802
(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666697
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666733
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696
[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666704
(4Z)-2-(2-nitrophenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6307614
(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 19666712
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666764
(4Z)-4-[(3-methylphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 1237370

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (CID 6952361) is (4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is Cc1ccsc1/C=C1\N=C(c2cccc([N+](=O)[O-])c2C)OC1=O.
What is the InChIKey of (4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is DKQNIKQGHJPBMW-WQLSENKSSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-9-6-7-23-14(9)8-12-16(19)22-15(17-12)11-4-3-5-13(10(11)2)18(20)21/h3-8H,1-2H3/b12-8-.
What are the key properties of (4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 328.35 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6952361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).