methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate

C18H13Cl2N3O2S — CID 3258589

IUPACmethyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NN=Cc2ccc(Cl)cc2Cl)sc1-c1ccccc1
InChIInChI=1S/C18H13Cl2N3O2S/c1-25-17(24)15-16(11-5-3-2-4-6-11)26-18(22-15)23-21-10-12-7-8-13(19)9-14(12)20/h2-10H,1H3,(H,22,23)
InChIKeyQVLKKPMFLDQCOA-UHFFFAOYSA-N
MW406.29 g/mol
LogP5.35
Rot. Bonds5

About methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate

methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 3258589) has the molecular formula C18H13Cl2N3O2S and a molecular weight of 406.29 g/mol. Its IUPAC name is methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID3258589
Molecular FormulaC18H13Cl2N3O2S
Molecular Weight406.29 g/mol
Exact Mass405.01
IUPAC Namemethyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NN=Cc2ccc(Cl)cc2Cl)sc1-c1ccccc1
InChIInChI=1S/C18H13Cl2N3O2S/c1-25-17(24)15-16(11-5-3-2-4-6-11)26-18(22-15)23-21-10-12-7-8-13(19)9-14(12)20/h2-10H,1H3,(H,22,23)
InChIKeyQVLKKPMFLDQCOA-UHFFFAOYSA-N
XLogP5.35
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.29
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 94848933
2,4-dichloro-6-[(Z)-[[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135892476
N-[2-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide
CID 27315818
methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate
CID 5172041
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[[3-[[2-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]diazenyl]phenyl]diazenyl]-4-methyl-1,3-thiazol-2-amine
CID 139237894
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-pyridin-2-yl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 171980649
2-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-ol
CID 71600038
3,5,6-trichloro-4-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]pyridine-2-carboxylic acid
CID 21240957
methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110531487
methyl 2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110532642
methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781642
methyl 2-[(Z)-[(6-chloro-4-methylquinolin-2-yl)hydrazinylidene]methyl]benzoate
CID 8982355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate (CID 3258589) is methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NN=Cc2ccc(Cl)cc2Cl)sc1-c1ccccc1.
What is the InChIKey of methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is QVLKKPMFLDQCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2S/c1-25-17(24)15-16(11-5-3-2-4-6-11)26-18(22-15)23-21-10-12-7-8-13(19)9-14(12)20/h2-10H,1H3,(H,22,23).
What are the key properties of methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate?
methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 406.29 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3258589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).