propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H19N3O6S — CID 124641888

IUPACpropan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C20H19N3O6S/c1-13(2)29-18(24)12-22-19(25)17(30-20(22)26)10-15-7-5-9-21(15)11-14-6-3-4-8-16(14)23(27)28/h3-10,13H,11-12H2,1-2H3/b17-10+
InChIKeyFUVMUNPHHJVYDG-LICLKQGHSA-N
MW429.45 g/mol
LogP3.43
Rot. Bonds7

About propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124641888) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID124641888
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Namepropan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C20H19N3O6S/c1-13(2)29-18(24)12-22-19(25)17(30-20(22)26)10-15-7-5-9-21(15)11-14-6-3-4-8-16(14)23(27)28/h3-10,13H,11-12H2,1-2H3/b17-10+
InChIKeyFUVMUNPHHJVYDG-LICLKQGHSA-N
XLogP3.43
TPSA111.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.43
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

N-naphthalen-1-yl-2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280716
(5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339627
(5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126337892
(5Z)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336375
propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642179
2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126221599
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667235
methyl 2-[(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177974
(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667243
propan-2-yl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126110929
propan-2-yl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642153
propan-2-yl 2-[5-[(3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4038084

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124641888) is propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is FUVMUNPHHJVYDG-LICLKQGHSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-13(2)29-18(24)12-22-19(25)17(30-20(22)26)10-15-7-5-9-21(15)11-14-6-3-4-8-16(14)23(27)28/h3-10,13H,11-12H2,1-2H3/b17-10+.
What are the key properties of propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 429.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124641888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).