ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C18H22N4O6S — CID 110531178

IUPACethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCOc1c(OC)cc(/C=N\Nc2nc(CC(=O)OCC)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O6S/c1-4-6-28-17-14(22(24)25)7-12(8-15(17)26-3)10-19-21-18-20-13(11-29-18)9-16(23)27-5-2/h7-8,10-11H,4-6,9H2,1-3H3,(H,20,21)/b19-10-
InChIKeySKFHDKUTHOUADN-GRSHGNNSSA-N
MW422.46 g/mol
LogP3.40
Rot. Bonds11

About ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 110531178) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID110531178
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Nameethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCOc1c(OC)cc(/C=N\Nc2nc(CC(=O)OCC)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O6S/c1-4-6-28-17-14(22(24)25)7-12(8-15(17)26-3)10-19-21-18-20-13(11-29-18)9-16(23)27-5-2/h7-8,10-11H,4-6,9H2,1-3H3,(H,20,21)/b19-10-
InChIKeySKFHDKUTHOUADN-GRSHGNNSSA-N
XLogP3.40
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531978
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 136781750
ethyl 2-[2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624045
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-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624545
ethyl 2-[2-[2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623696
ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623571
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 110529774
methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110532323
ethyl 2-[2-[2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625126
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110529832
ethyl 2-[2-[2-[(2-hydroxy-3,6-dimethyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 110531178) is ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCCOc1c(OC)cc(/C=N\Nc2nc(CC(=O)OCC)cs2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is SKFHDKUTHOUADN-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-4-6-28-17-14(22(24)25)7-12(8-15(17)26-3)10-19-21-18-20-13(11-29-18)9-16(23)27-5-2/h7-8,10-11H,4-6,9H2,1-3H3,(H,20,21)/b19-10-.
What are the key properties of ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 422.46 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 110531178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).