ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate

C18H22N6O4S — CID 168626689

IUPACethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=NNc2nc(N)cs2)CC1
InChIInChI=1S/C18H22N6O4S/c1-2-28-17(25)12-5-7-23(8-6-12)15-4-3-14(24(26)27)9-13(15)10-20-22-18-21-16(19)11-29-18/h3-4,9-12H,2,5-8,19H2,1H3,(H,21,22)
InChIKeyQGGMNFLNFBTLPI-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.86
Rot. Bonds7

About ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate

ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate (PubChem CID 168626689) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
PubChem CID168626689
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Nameethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=NNc2nc(N)cs2)CC1
InChIInChI=1S/C18H22N6O4S/c1-2-28-17(25)12-5-7-23(8-6-12)15-4-3-14(24(26)27)9-13(15)10-20-22-18-21-16(19)11-29-18/h3-4,9-12H,2,5-8,19H2,1H3,(H,21,22)
InChIKeyQGGMNFLNFBTLPI-UHFFFAOYSA-N
XLogP2.86
TPSA135.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate (CID 168626689) is ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=NNc2nc(N)cs2)CC1.
What is the InChIKey of ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate?
The InChIKey is QGGMNFLNFBTLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-2-28-17(25)12-5-7-23(8-6-12)15-4-3-14(24(26)27)9-13(15)10-20-22-18-21-16(19)11-29-18/h3-4,9-12H,2,5-8,19H2,1H3,(H,21,22).
What are the key properties of ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate?
ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate is sourced from PubChem (CID 168626689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).