ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate

C23H27N3O5S — CID 5127943

IUPACethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)C(NNC(=S)Nc1ccc(OC)cc1)=CC(C)(C)O2
InChIInChI=1S/C23H27N3O5S/c1-5-29-21(27)14-30-17-10-11-20-18(12-17)19(13-23(2,3)31-20)25-26-22(32)24-15-6-8-16(28-4)9-7-15/h6-13,25H,5,14H2,1-4H3,(H2,24,26,32)
InChIKeyXJNNYTWSPTURFC-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.64
Rot. Bonds8

About ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate

ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate (PubChem CID 5127943) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate
PubChem CID5127943
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Nameethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)C(NNC(=S)Nc1ccc(OC)cc1)=CC(C)(C)O2
InChIInChI=1S/C23H27N3O5S/c1-5-29-21(27)14-30-17-10-11-20-18(12-17)19(13-23(2,3)31-20)25-26-22(32)24-15-6-8-16(28-4)9-7-15/h6-13,25H,5,14H2,1-4H3,(H2,24,26,32)
InChIKeyXJNNYTWSPTURFC-UHFFFAOYSA-N
XLogP3.64
TPSA90.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate?
The IUPAC name of ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate (CID 5127943) is ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate?
The canonical SMILES for ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate is CCOC(=O)COc1ccc2c(c1)C(NNC(=S)Nc1ccc(OC)cc1)=CC(C)(C)O2.
What is the InChIKey of ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate?
The InChIKey is XJNNYTWSPTURFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-5-29-21(27)14-30-17-10-11-20-18(12-17)19(13-23(2,3)31-20)25-26-22(32)24-15-6-8-16(28-4)9-7-15/h6-13,25H,5,14H2,1-4H3,(H2,24,26,32).
What are the key properties of ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate?
ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate has a molecular weight of 457.55 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate is sourced from PubChem (CID 5127943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).