N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide

C17H13ClN4O5S — CID 43038013

IUPACN-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cs1
InChIInChI=1S/C17H13ClN4O5S/c1-3-21(9(2)23)17-19-11(8-28-17)7-13-16(24)27-15(20-13)10-4-5-12(18)14(6-10)22(25)26/h4-8H,3H2,1-2H3/b13-7-
InChIKeyYXNYWWHXYDFJBA-QPEQYQDCSA-N
MW420.83 g/mol
LogP3.42
Rot. Bonds5

About N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide

N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide (PubChem CID 43038013) has the molecular formula C17H13ClN4O5S and a molecular weight of 420.83 g/mol. Its IUPAC name is N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
PubChem CID43038013
Molecular FormulaC17H13ClN4O5S
Molecular Weight420.83 g/mol
Exact Mass420.03
IUPAC NameN-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cs1
InChIInChI=1S/C17H13ClN4O5S/c1-3-21(9(2)23)17-19-11(8-28-17)7-13-16(24)27-15(20-13)10-4-5-12(18)14(6-10)22(25)26/h4-8H,3H2,1-2H3/b13-7-
InChIKeyYXNYWWHXYDFJBA-QPEQYQDCSA-N
XLogP3.42
TPSA115.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 43037996
N-[4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 26496643
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one
CID 6515394
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 18528336
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 1415273
(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 1418911
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662299
2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3284389
ethyl 2-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 19662602
ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662598
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The IUPAC name of N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide (CID 43038013) is N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide.
What is the SMILES notation for N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The canonical SMILES for N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide is CCN(C(C)=O)c1nc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cs1.
What is the InChIKey of N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The InChIKey is YXNYWWHXYDFJBA-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H13ClN4O5S/c1-3-21(9(2)23)17-19-11(8-28-17)7-13-16(24)27-15(20-13)10-4-5-12(18)14(6-10)22(25)26/h4-8H,3H2,1-2H3/b13-7-.
What are the key properties of N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide has a molecular weight of 420.83 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide is sourced from PubChem (CID 43038013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).