methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate

C19H16ClN3O4S — CID 136781642

IUPACmethyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N/N=C\c2cc(Cl)c(O)c(OC)c2)nc1-c1ccccc1
InChIInChI=1S/C19H16ClN3O4S/c1-26-14-9-11(8-13(20)16(14)24)10-21-23-19-22-15(12-6-4-3-5-7-12)17(28-19)18(25)27-2/h3-10,24H,1-2H3,(H,22,23)/b21-10-
InChIKeyWYJUAFUQUNUTQT-FBHDLOMBSA-N
MW417.87 g/mol
LogP4.41
Rot. Bonds6

About methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate

methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 136781642) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID136781642
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Namemethyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N/N=C\c2cc(Cl)c(O)c(OC)c2)nc1-c1ccccc1
InChIInChI=1S/C19H16ClN3O4S/c1-26-14-9-11(8-13(20)16(14)24)10-21-23-19-22-15(12-6-4-3-5-7-12)17(28-19)18(25)27-2/h3-10,24H,1-2H3,(H,22,23)/b21-10-
InChIKeyWYJUAFUQUNUTQT-FBHDLOMBSA-N
XLogP4.41
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781617
methyl 2-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110533491
methyl 2-[(2Z)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110534591
methyl 2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110532642
methyl 2-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110531033
methyl 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110529867
2-chloro-6-ethoxy-4-[(Z)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136781789
methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110531487
2-methoxy-4-[(Z)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 136926626
2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 135812088
methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110530970
2-chloro-4-[(E)-[(2-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 135622259

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate (CID 136781642) is methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N/N=C\c2cc(Cl)c(O)c(OC)c2)nc1-c1ccccc1.
What is the InChIKey of methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is WYJUAFUQUNUTQT-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-26-14-9-11(8-13(20)16(14)24)10-21-23-19-22-15(12-6-4-3-5-7-12)17(28-19)18(25)27-2/h3-10,24H,1-2H3,(H,22,23)/b21-10-.
What are the key properties of methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 417.87 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 136781642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).