ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

C21H22BrN3O6S — CID 17074198

IUPACethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1
InChIInChI=1S/C21H22BrN3O6S/c1-3-29-17-10-7-14(11-16(17)22)19(27)23-21(32)25-24-18(26)12-31-15-8-5-13(6-9-15)20(28)30-4-2/h5-11H,3-4,12H2,1-2H3,(H,24,26)(H2,23,25,27,32)
InChIKeyBHKGZMCYYJCAEJ-UHFFFAOYSA-N
MW524.39 g/mol
LogP2.74
Rot. Bonds8

About ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 17074198) has the molecular formula C21H22BrN3O6S and a molecular weight of 524.39 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID17074198
Molecular FormulaC21H22BrN3O6S
Molecular Weight524.39 g/mol
Exact Mass523.04
IUPAC Nameethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1
InChIInChI=1S/C21H22BrN3O6S/c1-3-29-17-10-7-14(11-16(17)22)19(27)23-21(32)25-24-18(26)12-31-15-8-5-13(6-9-15)20(28)30-4-2/h5-11H,3-4,12H2,1-2H3,(H,24,26)(H2,23,25,27,32)
InChIKeyBHKGZMCYYJCAEJ-UHFFFAOYSA-N
XLogP2.74
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 52.74
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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Related Compounds

3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932870
ethyl 4-[2-[2-[(3,5-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17134000
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502
ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932741
3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4949640
ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932707
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 4949126
3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352455

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 17074198) is ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1.
What is the InChIKey of ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is BHKGZMCYYJCAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O6S/c1-3-29-17-10-7-14(11-16(17)22)19(27)23-21(32)25-24-18(26)12-31-15-8-5-13(6-9-15)20(28)30-4-2/h5-11H,3-4,12H2,1-2H3,(H,24,26)(H2,23,25,27,32).
What are the key properties of ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 524.39 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 17074198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).