methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C16H17Cl2N3O3S — CID 110532323

IUPACmethyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCOc1c(Cl)cc(/C=N\Nc2nc(CC(=O)OC)cs2)cc1Cl
InChIInChI=1S/C16H17Cl2N3O3S/c1-3-4-24-15-12(17)5-10(6-13(15)18)8-19-21-16-20-11(9-25-16)7-14(22)23-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)/b19-8-
InChIKeyNLWDOVKVBXSVLC-UWVJOHFNSA-N
MW402.30 g/mol
LogP4.40
Rot. Bonds8

About methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 110532323) has the molecular formula C16H17Cl2N3O3S and a molecular weight of 402.30 g/mol. Its IUPAC name is methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID110532323
Molecular FormulaC16H17Cl2N3O3S
Molecular Weight402.30 g/mol
Exact Mass401.04
IUPAC Namemethyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCOc1c(Cl)cc(/C=N\Nc2nc(CC(=O)OC)cs2)cc1Cl
InChIInChI=1S/C16H17Cl2N3O3S/c1-3-4-24-15-12(17)5-10(6-13(15)18)8-19-21-16-20-11(9-25-16)7-14(22)23-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)/b19-8-
InChIKeyNLWDOVKVBXSVLC-UWVJOHFNSA-N
XLogP4.40
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624002
ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624545
methyl 2-[2-chloro-6-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624697
ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531178
4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110530317
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624
4-[(Z)-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
CID 110537667
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623693
ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624693
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[(4-acetyloxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623731

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 110532323) is methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCCOc1c(Cl)cc(/C=N\Nc2nc(CC(=O)OC)cs2)cc1Cl.
What is the InChIKey of methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is NLWDOVKVBXSVLC-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3S/c1-3-4-24-15-12(17)5-10(6-13(15)18)8-19-21-16-20-11(9-25-16)7-14(22)23-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)/b19-8-.
What are the key properties of methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 402.30 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 110532323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).