butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C25H23N3O6S — CID 126220640

IUPACbutyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O
InChIInChI=1S/C25H23N3O6S/c1-2-3-12-34-23(29)16-27-24(30)22(35-25(27)31)13-18-15-26(21-7-5-4-6-20(18)21)14-17-8-10-19(11-9-17)28(32)33/h4-11,13,15H,2-3,12,14,16H2,1H3/b22-13-
InChIKeyVHPQRZCSULBORO-XKZIYDEJSA-N
MW493.54 g/mol
LogP4.98
Rot. Bonds9

About butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126220640) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126220640
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Namebutyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O
InChIInChI=1S/C25H23N3O6S/c1-2-3-12-34-23(29)16-27-24(30)22(35-25(27)31)13-18-15-26(21-7-5-4-6-20(18)21)14-17-8-10-19(11-9-17)28(32)33/h4-11,13,15H,2-3,12,14,16H2,1H3/b22-13-
InChIKeyVHPQRZCSULBORO-XKZIYDEJSA-N
XLogP4.98
TPSA111.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 5-[[(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392435
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664052
N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126166785
propyl 2-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3503261
butyl 2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126209694
(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126279410
5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328991
2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 3887685
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126079721
(5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126105638
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
methyl 2-[5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4001088

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126220640) is butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O.
What is the InChIKey of butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is VHPQRZCSULBORO-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-2-3-12-34-23(29)16-27-24(30)22(35-25(27)31)13-18-15-26(21-7-5-4-6-20(18)21)14-17-8-10-19(11-9-17)28(32)33/h4-11,13,15H,2-3,12,14,16H2,1H3/b22-13-.
What are the key properties of butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 493.54 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126220640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).