5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C22H29N5O3S — CID 171129785

IUPAC5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)S1
InChIInChI=1S/C22H29N5O3S/c1-14-3-7-25(8-4-14)17-13-18(26-9-5-15(2)6-10-26)19(27(29)30)11-16(17)12-20-21(28)24-22(23)31-20/h11-15H,3-10H2,1-2H3,(H2,23,24,28)
InChIKeyIYJHEEWGTKMVMU-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.21
Rot. Bonds4

About 5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171129785) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID171129785
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)S1
InChIInChI=1S/C22H29N5O3S/c1-14-3-7-25(8-4-14)17-13-18(26-9-5-15(2)6-10-26)19(27(29)30)11-16(17)12-20-21(28)24-22(23)31-20/h11-15H,3-10H2,1-2H3,(H2,23,24,28)
InChIKeyIYJHEEWGTKMVMU-UHFFFAOYSA-N
XLogP4.21
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 86206726
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154791245
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128980
1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine
CID 2855455
(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 154791244
3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 11948770
(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138376614
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
1,3-dimethyl-5-[[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4642858
(5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 154792609
5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 56694198

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171129785) is 5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)S1.
What is the InChIKey of 5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is IYJHEEWGTKMVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-14-3-7-25(8-4-14)17-13-18(26-9-5-15(2)6-10-26)19(27(29)30)11-16(17)12-20-21(28)24-22(23)31-20/h11-15H,3-10H2,1-2H3,(H2,23,24,28).
What are the key properties of 5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 443.57 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171129785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).