ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C18H13ClN2O7S — CID 2271641

IUPACethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O
InChIInChI=1S/C18H13ClN2O7S/c1-2-27-16(22)9-20-17(23)15(29-18(20)24)8-11-4-6-14(28-11)12-7-10(21(25)26)3-5-13(12)19/h3-8H,2,9H2,1H3/b15-8-
InChIKeyNDHQVRYITFMYOS-NVNXTCNLSA-N
MW436.83 g/mol
LogP4.11
Rot. Bonds6

About ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2271641) has the molecular formula C18H13ClN2O7S and a molecular weight of 436.83 g/mol. Its IUPAC name is ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2271641
Molecular FormulaC18H13ClN2O7S
Molecular Weight436.83 g/mol
Exact Mass436.01
IUPAC Nameethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O
InChIInChI=1S/C18H13ClN2O7S/c1-2-27-16(22)9-20-17(23)15(29-18(20)24)8-11-4-6-14(28-11)12-7-10(21(25)26)3-5-13(12)19/h3-8H,2,9H2,1H3/b15-8-
InChIKeyNDHQVRYITFMYOS-NVNXTCNLSA-N
XLogP4.11
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2271641) is ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O.
What is the InChIKey of ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is NDHQVRYITFMYOS-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H13ClN2O7S/c1-2-27-16(22)9-20-17(23)15(29-18(20)24)8-11-4-6-14(28-11)12-7-10(21(25)26)3-5-13(12)19/h3-8H,2,9H2,1H3/b15-8-.
What are the key properties of ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 436.83 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2271641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).