ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C20H18N4O4S2 — CID 168625125

IUPACethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H18N4O4S2/c1-2-28-19(25)11-15-13-29-20(22-15)23-21-12-14-8-9-18(17(10-14)24(26)27)30-16-6-4-3-5-7-16/h3-10,12-13H,2,11H2,1H3,(H,22,23)
InChIKeyBEORRNFBGPTEQK-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.75
Rot. Bonds9

About ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625125) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625125
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC Nameethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H18N4O4S2/c1-2-28-19(25)11-15-13-29-20(22-15)23-21-12-14-8-9-18(17(10-14)24(26)27)30-16-6-4-3-5-7-16/h3-10,12-13H,2,11H2,1H3,(H,22,23)
InChIKeyBEORRNFBGPTEQK-UHFFFAOYSA-N
XLogP4.75
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-[[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625190
ethyl 2-[2-[2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625126
ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623740
ethyl 2-[2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624045
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 136781750
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531978
ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623106
ethyl 2-[2-[2-[(4-tert-butylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625203
ethyl 2-[2-[2-[(2-hydroxy-3,6-dimethyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623502
ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623571
ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531178
ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625125) is ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is BEORRNFBGPTEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c1-2-28-19(25)11-15-13-29-20(22-15)23-21-12-14-8-9-18(17(10-14)24(26)27)30-16-6-4-3-5-7-16/h3-10,12-13H,2,11H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 442.52 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).