(2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C16H18N4O3S — CID 127039067

IUPAC(2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCC1CCC/C1=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N4O3S/c1-11-3-2-4-14(11)17-18-16-19(15(21)10-24-16)9-12-5-7-13(8-6-12)20(22)23/h5-8,11H,2-4,9-10H2,1H3/b17-14+,18-16-
InChIKeyJRQAJHOAUZNUAC-KIYKMXTMSA-N
MW346.41 g/mol
LogP3.20
Rot. Bonds4

About (2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one

(2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 127039067) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID127039067
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCC1CCC/C1=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N4O3S/c1-11-3-2-4-14(11)17-18-16-19(15(21)10-24-16)9-12-5-7-13(8-6-12)20(22)23/h5-8,11H,2-4,9-10H2,1H3/b17-14+,18-16-
InChIKeyJRQAJHOAUZNUAC-KIYKMXTMSA-N
XLogP3.20
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 127039067) is (2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one is CC1CCC/C1=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is JRQAJHOAUZNUAC-KIYKMXTMSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-11-3-2-4-14(11)17-18-16-19(15(21)10-24-16)9-12-5-7-13(8-6-12)20(22)23/h5-8,11H,2-4,9-10H2,1H3/b17-14+,18-16-.
What are the key properties of (2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
(2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 346.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-(2-methylcyclopentylidene)hydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 127039067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).