[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate

C19H18N2O5S — CID 1331771

IUPAC[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate
SMILESCOc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5S/c1-25-17-12-13(18(27)20-10-4-5-11-20)8-9-16(17)26-19(22)14-6-2-3-7-15(14)21(23)24/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyQTZDIFLOENOBCD-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.59
Rot. Bonds5

About [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate

[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate (PubChem CID 1331771) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate
PubChem CID1331771
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate
SMILESCOc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5S/c1-25-17-12-13(18(27)20-10-4-5-11-20)8-9-16(17)26-19(22)14-6-2-3-7-15(14)21(23)24/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyQTZDIFLOENOBCD-UHFFFAOYSA-N
XLogP3.59
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
CID 1127205
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199
[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
CID 1127216
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate
CID 1127197
4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
CID 2901469
3,4-dimethoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 3120163
1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione
CID 10937566
[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 3335730
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate?
The IUPAC name of [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate (CID 1331771) is [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate is COc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate?
The InChIKey is QTZDIFLOENOBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-25-17-12-13(18(27)20-10-4-5-11-20)8-9-16(17)26-19(22)14-6-2-3-7-15(14)21(23)24/h2-3,6-9,12H,4-5,10-11H2,1H3.
What are the key properties of [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate?
[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate has a molecular weight of 386.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate is sourced from PubChem (CID 1331771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).