N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

C20H18N4O5S — CID 118247395

IUPACN-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESO=C1N=C(NC(=O)C2CCNCC2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C20H18N4O5S/c25-18(12-7-9-21-10-8-12)22-20-23-19(26)17(30-20)11-13-5-6-16(29-13)14-3-1-2-4-15(14)24(27)28/h1-6,11-12,21H,7-10H2,(H,22,23,25,26)/b17-11-
InChIKeyKAEPLICBJZMVAM-BOPFTXTBSA-N
MW426.45 g/mol
LogP2.94
Rot. Bonds4

About N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 118247395) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID118247395
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESO=C1N=C(NC(=O)C2CCNCC2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C20H18N4O5S/c25-18(12-7-9-21-10-8-12)22-20-23-19(26)17(30-20)11-13-5-6-16(29-13)14-3-1-2-4-15(14)24(27)28/h1-6,11-12,21H,7-10H2,(H,22,23,25,26)/b17-11-
InChIKeyKAEPLICBJZMVAM-BOPFTXTBSA-N
XLogP2.94
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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'}

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Related Compounds

(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane
CID 144890918
N-[(5Z)-5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 21208573
N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1358751
2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1424031
N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6115145
(E)-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]urea
CID 137003806
1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]formamide
CID 140752039
2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135452175
N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18841001
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135699268
methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111683

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 118247395) is N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is O=C1N=C(NC(=O)C2CCNCC2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is KAEPLICBJZMVAM-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18N4O5S/c25-18(12-7-9-21-10-8-12)22-20-23-19(26)17(30-20)11-13-5-6-16(29-13)14-3-1-2-4-15(14)24(27)28/h1-6,11-12,21H,7-10H2,(H,22,23,25,26)/b17-11-.
What are the key properties of N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 118247395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).