ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate

C26H31N3O4S — CID 92695929

IUPACethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)/C(=N\NC(=S)Nc1cccc(C)c1)CC1(CCCCC1)O2
InChIInChI=1S/C26H31N3O4S/c1-3-31-24(30)17-32-20-10-11-23-21(15-20)22(16-26(33-23)12-5-4-6-13-26)28-29-25(34)27-19-9-7-8-18(2)14-19/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3,(H2,27,29,34)/b28-22-
InChIKeyAAKBERSVJFEUQQ-SLMZUGIISA-N
MW481.62 g/mol
LogP5.11
Rot. Bonds6

About ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate

ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate (PubChem CID 92695929) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate
PubChem CID92695929
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Nameethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)/C(=N\NC(=S)Nc1cccc(C)c1)CC1(CCCCC1)O2
InChIInChI=1S/C26H31N3O4S/c1-3-31-24(30)17-32-20-10-11-23-21(15-20)22(16-26(33-23)12-5-4-6-13-26)28-29-25(34)27-19-9-7-8-18(2)14-19/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3,(H2,27,29,34)/b28-22-
InChIKeyAAKBERSVJFEUQQ-SLMZUGIISA-N
XLogP5.11
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate
CID 46372022
ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate
CID 46372310
ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate
CID 98232144
ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate
CID 5005162
ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate
CID 5127943
1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea
CID 46372710
[2-(3-methylanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7606225
ethyl 2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetate
CID 78917130
2-(3-methylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 26757566
1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5332459
1-(cyclohexylideneamino)-3-(3-methylphenyl)thiourea
CID 3652809
N-butyl-2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetamide
CID 22427225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
The IUPAC name of ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate (CID 92695929) is ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
The canonical SMILES for ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate is CCOC(=O)COc1ccc2c(c1)/C(=N\NC(=S)Nc1cccc(C)c1)CC1(CCCCC1)O2.
What is the InChIKey of ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
The InChIKey is AAKBERSVJFEUQQ-SLMZUGIISA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-3-31-24(30)17-32-20-10-11-23-21(15-20)22(16-26(33-23)12-5-4-6-13-26)28-29-25(34)27-19-9-7-8-18(2)14-19/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3,(H2,27,29,34)/b28-22-.
What are the key properties of ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate has a molecular weight of 481.62 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate is sourced from PubChem (CID 92695929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).