ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate

C13H9ClN2O5S2 — CID 2191235

IUPACethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
SMILESCCOC(=O)SC1=N/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)S1
InChIInChI=1S/C13H9ClN2O5S2/c1-2-21-13(18)23-12-15-9(11(17)22-12)5-7-3-4-8(14)10(6-7)16(19)20/h3-6H,2H2,1H3/b9-5+
InChIKeyFSXSGIDLMBYJKT-WEVVVXLNSA-N
MW372.81 g/mol
LogP4.11
Rot. Bonds3

About ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate

ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate (PubChem CID 2191235) has the molecular formula C13H9ClN2O5S2 and a molecular weight of 372.81 g/mol. Its IUPAC name is ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate.

Molecular Properties

Compound Nameethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
PubChem CID2191235
Molecular FormulaC13H9ClN2O5S2
Molecular Weight372.81 g/mol
Exact Mass371.96
IUPAC Nameethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
SMILESCCOC(=O)SC1=N/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)S1
InChIInChI=1S/C13H9ClN2O5S2/c1-2-21-13(18)23-12-15-9(11(17)22-12)5-7-3-4-8(14)10(6-7)16(19)20/h3-6H,2H2,1H3/b9-5+
InChIKeyFSXSGIDLMBYJKT-WEVVVXLNSA-N
XLogP4.11
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.11
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,5S)-2-[(4-chloro-3-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555174
ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662598
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2191171
methyl (2R)-2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126105544
ethyl 2-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 19662602
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2934940
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 19662262
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379699
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 19662603
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656

Frequently Asked Questions

What is the IUPAC name of ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate?
The IUPAC name of ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate (CID 2191235) is ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate.
What is the SMILES notation for ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate?
The canonical SMILES for ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate is CCOC(=O)SC1=N/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)S1.
What is the InChIKey of ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate?
The InChIKey is FSXSGIDLMBYJKT-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H9ClN2O5S2/c1-2-21-13(18)23-12-15-9(11(17)22-12)5-7-3-4-8(14)10(6-7)16(19)20/h3-6H,2H2,1H3/b9-5+.
What are the key properties of ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate?
ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate has a molecular weight of 372.81 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate is sourced from PubChem (CID 2191235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).