2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C18H20N2O7S2 — CID 6534264

IUPAC2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H20N2O7S2/c1-11(2)10-27-16(22)9-19-17(23)15(29-18(19)24)8-12-3-4-14(28-6-5-21)13(7-12)20(25)26/h3-4,7-8,11,21H,5-6,9-10H2,1-2H3/b15-8-
InChIKeyNEQHTEDHZAIDGG-NVNXTCNLSA-N
MW440.50 g/mol
LogP2.91
Rot. Bonds9

About 2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 6534264) has the molecular formula C18H20N2O7S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID6534264
Molecular FormulaC18H20N2O7S2
Molecular Weight440.50 g/mol
Exact Mass440.07
IUPAC Name2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H20N2O7S2/c1-11(2)10-27-16(22)9-19-17(23)15(29-18(19)24)8-12-3-4-14(28-6-5-21)13(7-12)20(25)26/h3-4,7-8,11,21H,5-6,9-10H2,1-2H3/b15-8-
InChIKeyNEQHTEDHZAIDGG-NVNXTCNLSA-N
XLogP2.91
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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 2-[(5E)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6011626
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126362778
N-(4-ethoxyphenyl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 39378682
N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 39378647
2-methylpropyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126216421
(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 46742277
ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 39378619
2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126221599
3-[(3-bromophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4099030
2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214117
2-methylpropyl 2-[(5E)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126204857
2-methylpropyl 2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220674

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 6534264) is 2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is NEQHTEDHZAIDGG-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H20N2O7S2/c1-11(2)10-27-16(22)9-19-17(23)15(29-18(19)24)8-12-3-4-14(28-6-5-21)13(7-12)20(25)26/h3-4,7-8,11,21H,5-6,9-10H2,1-2H3/b15-8-.
What are the key properties of 2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 440.50 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 6534264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).