(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione

C18H17N5O4S — CID 142748550

IUPAC(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C(=O)N1C1CCNCC1
InChIInChI=1S/C18H17N5O4S/c24-17-16(28-18(25)22(17)14-5-8-19-9-6-14)11-12-7-10-21(20-12)13-1-3-15(4-2-13)23(26)27/h1-4,7,10-11,14,19H,5-6,8-9H2/b16-11-
InChIKeyCYFNHFRTMYWIDW-WJDWOHSUSA-N
MW399.43 g/mol
LogP2.57
Rot. Bonds4

About (5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione (PubChem CID 142748550) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione
PubChem CID142748550
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C(=O)N1C1CCNCC1
InChIInChI=1S/C18H17N5O4S/c24-17-16(28-18(25)22(17)14-5-8-19-9-6-14)11-12-7-10-21(20-12)13-1-3-15(4-2-13)23(26)27/h1-4,7,10-11,14,19H,5-6,8-9H2/b16-11-
InChIKeyCYFNHFRTMYWIDW-WJDWOHSUSA-N
XLogP2.57
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 142748593
N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 142748580
N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide
CID 142748583
(5Z)-3-cyclododecyl-5-[[1-(4-nitrophenyl)imidazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 88875261
ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 145381536
3-cyclohexyl-2-cyclohexylimino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3919531
ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane
CID 166143272
3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
CID 13384024
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2190711
4-(4-nitrophenoxy)piperidine;hydrochloride
CID 22591401
1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine
CID 66195237
3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827993

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione (CID 142748550) is (5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C(=O)N1C1CCNCC1.
What is the InChIKey of (5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is CYFNHFRTMYWIDW-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H17N5O4S/c24-17-16(28-18(25)22(17)14-5-8-19-9-6-14)11-12-7-10-21(20-12)13-1-3-15(4-2-13)23(26)27/h1-4,7,10-11,14,19H,5-6,8-9H2/b16-11-.
What are the key properties of (5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 399.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142748550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).