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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Related Compounds

2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135413175
4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one
CID 135782676
4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione
CID 135782402
3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one
CID 135782398
4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione
CID 135518500
4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 135492612
(2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid
CID 137216986
4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 136699306
N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide
CID 135421016
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663997
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650

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).