(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C16H10N2O4S — CID 6001448

IUPAC(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C\C=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O4S/c19-16-12(17-15(22-16)14-9-4-10-23-14)7-3-6-11-5-1-2-8-13(11)18(20)21/h1-10H/b6-3+,12-7-
InChIKeyVLBMSFCVKVWTBK-LXROLRMVSA-N
MW326.33 g/mol
LogP3.56
Rot. Bonds4

About (4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 6001448) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is (4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID6001448
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C\C=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O4S/c19-16-12(17-15(22-16)14-9-4-10-23-14)7-3-6-11-5-1-2-8-13(11)18(20)21/h1-10H/b6-3+,12-7-
InChIKeyVLBMSFCVKVWTBK-LXROLRMVSA-N
XLogP3.56
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.56
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

(4Z)-4-[(2-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 7963736
(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313076
2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 1099786
(4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 1048995
4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3433110
4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3877300
(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2031253
(4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2687087
(4Z)-2-(2-nitrophenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6307614
2-[(E)-2-(2-nitrophenyl)ethenyl]thiophene
CID 15723624
(4Z)-4-[(2-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665257
(4Z)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313022

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 6001448) is (4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is O=C1OC(c2cccs2)=N/C1=C\C=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is VLBMSFCVKVWTBK-LXROLRMVSA-N. The full InChI is InChI=1S/C16H10N2O4S/c19-16-12(17-15(22-16)14-9-4-10-23-14)7-3-6-11-5-1-2-8-13(11)18(20)21/h1-10H/b6-3+,12-7-.
What are the key properties of (4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 326.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 6001448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).