ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate

C26H30ClN3O4S — CID 5005162

IUPACethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)C(NNC(=S)Nc1ccc(C)c(Cl)c1)=CC1(CCCCC1)O2
InChIInChI=1S/C26H30ClN3O4S/c1-3-32-24(31)16-33-19-9-10-23-20(14-19)22(15-26(34-23)11-5-4-6-12-26)29-30-25(35)28-18-8-7-17(2)21(27)13-18/h7-10,13-15,29H,3-6,11-12,16H2,1-2H3,(H2,28,30,35)
InChIKeyKOQPHAVVKZCFOC-UHFFFAOYSA-N
MW516.06 g/mol
LogP5.52
Rot. Bonds7

About ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate

ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate (PubChem CID 5005162) has the molecular formula C26H30ClN3O4S and a molecular weight of 516.06 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate
PubChem CID5005162
Molecular FormulaC26H30ClN3O4S
Molecular Weight516.06 g/mol
Exact Mass515.16
IUPAC Nameethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)C(NNC(=S)Nc1ccc(C)c(Cl)c1)=CC1(CCCCC1)O2
InChIInChI=1S/C26H30ClN3O4S/c1-3-32-24(31)16-33-19-9-10-23-20(14-19)22(15-26(34-23)11-5-4-6-12-26)29-30-25(35)28-18-8-7-17(2)21(27)13-18/h7-10,13-15,29H,3-6,11-12,16H2,1-2H3,(H2,28,30,35)
InChIKeyKOQPHAVVKZCFOC-UHFFFAOYSA-N
XLogP5.52
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
The IUPAC name of ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate (CID 5005162) is ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
The canonical SMILES for ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate is CCOC(=O)COc1ccc2c(c1)C(NNC(=S)Nc1ccc(C)c(Cl)c1)=CC1(CCCCC1)O2.
What is the InChIKey of ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
The InChIKey is KOQPHAVVKZCFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4S/c1-3-32-24(31)16-33-19-9-10-23-20(14-19)22(15-26(34-23)11-5-4-6-12-26)29-30-25(35)28-18-8-7-17(2)21(27)13-18/h7-10,13-15,29H,3-6,11-12,16H2,1-2H3,(H2,28,30,35).
What are the key properties of ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate has a molecular weight of 516.06 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(3-chloro-4-methylphenyl)carbamothioyl]hydrazinyl]spiro[chromene-2,1'-cyclohexane]-6-yl]oxyacetate is sourced from PubChem (CID 5005162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).