(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H22N4O5S — CID 124548973

IUPAC(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1CCN(C(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)CC1
InChIInChI=1S/C22H22N4O5S/c1-15-7-10-23(11-8-15)20(27)14-25-21(28)19(32-22(25)29)13-17-6-3-9-24(17)16-4-2-5-18(12-16)26(30)31/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3/b19-13-
InChIKeyMTNWRWUTXIKBRU-UYRXBGFRSA-N
MW454.51 g/mol
LogP3.68
Rot. Bonds5

About (5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124548973) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is (5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124548973
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1CCN(C(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)CC1
InChIInChI=1S/C22H22N4O5S/c1-15-7-10-23(11-8-15)20(27)14-25-21(28)19(32-22(25)29)13-17-6-3-9-24(17)16-4-2-5-18(12-16)26(30)31/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3/b19-13-
InChIKeyMTNWRWUTXIKBRU-UYRXBGFRSA-N
XLogP3.68
TPSA105.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5Z)-3-[2-(4-methylphenyl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2266791
(5Z)-3-[(4-nitrophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6292574
(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126137806
N-(3-methylphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164376
N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126180495
N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126237774
5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3557811
(5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6157323
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6511124
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1491003
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6281239
methyl 2-[(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177974

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124548973) is (5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC1CCN(C(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)CC1.
What is the InChIKey of (5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MTNWRWUTXIKBRU-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-15-7-10-23(11-8-15)20(27)14-25-21(28)19(32-22(25)29)13-17-6-3-9-24(17)16-4-2-5-18(12-16)26(30)31/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3/b19-13-.
What are the key properties of (5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124548973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).