(Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium

C20H20N4O7S — CID 90323348

IUPAC(Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium
SMILESNC(=S)c1ccc(OC(=O)Oc2ccccc2C(=O)OCO/N=[N+](\[O-])N2CCCC2)cc1
InChIInChI=1S/C20H20N4O7S/c21-18(32)14-7-9-15(10-8-14)30-20(26)31-17-6-2-1-5-16(17)19(25)28-13-29-22-24(27)23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H2,21,32)/b24-22-
InChIKeyHEAJFSGFTVZOCK-GYHWCHFESA-N
MW460.47 g/mol
LogP2.92
Rot. Bonds8

About (Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium

(Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium (PubChem CID 90323348) has the molecular formula C20H20N4O7S and a molecular weight of 460.47 g/mol. Its IUPAC name is (Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium.

Molecular Properties

Compound Name(Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium
PubChem CID90323348
Molecular FormulaC20H20N4O7S
Molecular Weight460.47 g/mol
Exact Mass460.11
IUPAC Name(Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium
SMILESNC(=S)c1ccc(OC(=O)Oc2ccccc2C(=O)OCO/N=[N+](\[O-])N2CCCC2)cc1
InChIInChI=1S/C20H20N4O7S/c21-18(32)14-7-9-15(10-8-14)30-20(26)31-17-6-2-1-5-16(17)19(25)28-13-29-22-24(27)23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H2,21,32)/b24-22-
InChIKeyHEAJFSGFTVZOCK-GYHWCHFESA-N
XLogP2.92
TPSA138.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium?
The IUPAC name of (Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium (CID 90323348) is (Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium.
What is the SMILES notation for (Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium?
The canonical SMILES for (Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium is NC(=S)c1ccc(OC(=O)Oc2ccccc2C(=O)OCO/N=[N+](\[O-])N2CCCC2)cc1.
What is the InChIKey of (Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium?
The InChIKey is HEAJFSGFTVZOCK-GYHWCHFESA-N. The full InChI is InChI=1S/C20H20N4O7S/c21-18(32)14-7-9-15(10-8-14)30-20(26)31-17-6-2-1-5-16(17)19(25)28-13-29-22-24(27)23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H2,21,32)/b24-22-.
What are the key properties of (Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium?
(Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium has a molecular weight of 460.47 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium is sourced from PubChem (CID 90323348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).