[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate

C18H14Cl2N2O5S — CID 1326367

IUPAC[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate
SMILESO=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14Cl2N2O5S/c19-11-1-4-16(14(9-11)17(28)21-5-7-26-8-6-21)27-18(23)13-3-2-12(22(24)25)10-15(13)20/h1-4,9-10H,5-8H2
InChIKeyDQWLJODPFKMWKV-UHFFFAOYSA-N
MW441.29 g/mol
LogP4.13
Rot. Bonds4

About [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate

[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate (PubChem CID 1326367) has the molecular formula C18H14Cl2N2O5S and a molecular weight of 441.29 g/mol. Its IUPAC name is [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate
PubChem CID1326367
Molecular FormulaC18H14Cl2N2O5S
Molecular Weight441.29 g/mol
Exact Mass440.00
IUPAC Name[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate
SMILESO=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14Cl2N2O5S/c19-11-1-4-16(14(9-11)17(28)21-5-7-26-8-6-21)27-18(23)13-3-2-12(22(24)25)10-15(13)20/h1-4,9-10H,5-8H2
InChIKeyDQWLJODPFKMWKV-UHFFFAOYSA-N
XLogP4.13
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 54.13
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

[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate
CID 1329344
(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8868500
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477
5-chloro-N-(2-chloro-4-nitrophenyl)-2-(2-morpholin-4-ylethoxy)benzamide
CID 71527591
(4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 1107107
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide
CID 139228066
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1330053
[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate
CID 1368569
(5-chloro-2-hydroxyphenyl)-morpholin-4-ylmethanethione
CID 135635018

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate (CID 1326367) is [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate is O=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate?
The InChIKey is DQWLJODPFKMWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5S/c19-11-1-4-16(14(9-11)17(28)21-5-7-26-8-6-21)27-18(23)13-3-2-12(22(24)25)10-15(13)20/h1-4,9-10H,5-8H2.
What are the key properties of [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate?
[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate has a molecular weight of 441.29 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 1326367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).