N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

C18H17N5O5S — CID 142748580

IUPACN-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESCCNC(=O)CCN1C(=O)S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1=O
InChIInChI=1S/C18H17N5O5S/c1-2-19-16(24)8-9-21-17(25)15(29-18(21)26)11-12-7-10-22(20-12)13-3-5-14(6-4-13)23(27)28/h3-7,10-11H,2,8-9H2,1H3,(H,19,24)/b15-11-
InChIKeyQBQKOFVOCSPOBG-PTNGSMBKSA-N
MW415.43 g/mol
LogP2.34
Rot. Bonds7

About N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (PubChem CID 142748580) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
PubChem CID142748580
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC NameN-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESCCNC(=O)CCN1C(=O)S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1=O
InChIInChI=1S/C18H17N5O5S/c1-2-19-16(24)8-9-21-17(25)15(29-18(21)26)11-12-7-10-22(20-12)13-3-5-14(6-4-13)23(27)28/h3-7,10-11H,2,8-9H2,1H3,(H,19,24)/b15-11-
InChIKeyQBQKOFVOCSPOBG-PTNGSMBKSA-N
XLogP2.34
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.34
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-(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)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione
CID 142748550
2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 2514092
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55755685
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2190711
methyl 2-[(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177974
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitroimidazol-1-yl)propanamide
CID 35192315
3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 2649233
(5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142748622
3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
CID 6375717

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (CID 142748580) is N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is CCNC(=O)CCN1C(=O)S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1=O.
What is the InChIKey of N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is QBQKOFVOCSPOBG-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-2-19-16(24)8-9-21-17(25)15(29-18(21)26)11-12-7-10-22(20-12)13-3-5-14(6-4-13)23(27)28/h3-7,10-11H,2,8-9H2,1H3,(H,19,24)/b15-11-.
What are the key properties of N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 415.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 142748580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).