4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione

C17H15N5O4S2 — CID 135665810

IUPAC4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione
SMILESO=[N+]([O-])c1cccc(C2=NN=C/C2=C\c2sc(=S)n(N3CCOCC3)c2O)c1
InChIInChI=1S/C17H15N5O4S2/c23-16-14(28-17(27)21(16)20-4-6-26-7-5-20)9-12-10-18-19-15(12)11-2-1-3-13(8-11)22(24)25/h1-3,8-10,23H,4-7H2/b12-9+
InChIKeyCKXSMTZRXPMRSF-FMIVXFBMSA-N
MW417.47 g/mol
LogP2.73
Rot. Bonds4

About 4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione

4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione (PubChem CID 135665810) has the molecular formula C17H15N5O4S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione
PubChem CID135665810
Molecular FormulaC17H15N5O4S2
Molecular Weight417.47 g/mol
Exact Mass417.06
IUPAC Name4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione
SMILESO=[N+]([O-])c1cccc(C2=NN=C/C2=C\c2sc(=S)n(N3CCOCC3)c2O)c1
InChIInChI=1S/C17H15N5O4S2/c23-16-14(28-17(27)21(16)20-4-6-26-7-5-20)9-12-10-18-19-15(12)11-2-1-3-13(8-11)22(24)25/h1-3,8-10,23H,4-7H2/b12-9+
InChIKeyCKXSMTZRXPMRSF-FMIVXFBMSA-N
XLogP2.73
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione (CID 135665810) is 4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione is O=[N+]([O-])c1cccc(C2=NN=C/C2=C\c2sc(=S)n(N3CCOCC3)c2O)c1.
What is the InChIKey of 4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione?
The InChIKey is CKXSMTZRXPMRSF-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H15N5O4S2/c23-16-14(28-17(27)21(16)20-4-6-26-7-5-20)9-12-10-18-19-15(12)11-2-1-3-13(8-11)22(24)25/h1-3,8-10,23H,4-7H2/b12-9+.
What are the key properties of 4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione?
4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione has a molecular weight of 417.47 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135665810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).