ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C20H24N4O4S2 — CID 168625106

IUPACethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)n1
InChIInChI=1S/C20H24N4O4S2/c1-2-28-19(25)11-15-13-29-20(22-15)23-21-12-14-10-16(24(26)27)8-9-18(14)30-17-6-4-3-5-7-17/h8-10,12-13,17H,2-7,11H2,1H3,(H,22,23)
InChIKeyDWNOMAWSENRRQA-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.03
Rot. Bonds9

About ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625106) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625106
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Nameethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)n1
InChIInChI=1S/C20H24N4O4S2/c1-2-28-19(25)11-15-13-29-20(22-15)23-21-12-14-10-16(24(26)27)8-9-18(14)30-17-6-4-3-5-7-17/h8-10,12-13,17H,2-7,11H2,1H3,(H,22,23)
InChIKeyDWNOMAWSENRRQA-UHFFFAOYSA-N
XLogP5.03
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.03
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'}

Analyze ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623740
N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619322
ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168623746
2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid
CID 168622919
ethyl 2-[2-[2-[(3,5-dichloro-2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622876
ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625125
ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623470
ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623232
ethyl 2-[2-[2-[[2-(cyclopentyloxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623123
ethyl 2-[2-[2-[[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625190
ethyl 2-[2-[2-[(5-bromo-2-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625205
ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623553

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625106) is ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)n1.
What is the InChIKey of ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is DWNOMAWSENRRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-2-28-19(25)11-15-13-29-20(22-15)23-21-12-14-10-16(24(26)27)8-9-18(14)30-17-6-4-3-5-7-17/h8-10,12-13,17H,2-7,11H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 448.57 g/mol, XLogP of 5.03, 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-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).