[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate

C18H14Cl3NO3S — CID 1329344

IUPAC[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate
SMILESO=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H14Cl3NO3S/c19-11-1-3-15(21)13(9-11)18(23)25-16-4-2-12(20)10-14(16)17(26)22-5-7-24-8-6-22/h1-4,9-10H,5-8H2
InChIKeyCMTOHTCQWPGPEB-UHFFFAOYSA-N
MW430.74 g/mol
LogP4.87
Rot. Bonds3

About [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate

[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate (PubChem CID 1329344) has the molecular formula C18H14Cl3NO3S and a molecular weight of 430.74 g/mol. Its IUPAC name is [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate
PubChem CID1329344
Molecular FormulaC18H14Cl3NO3S
Molecular Weight430.74 g/mol
Exact Mass428.98
IUPAC Name[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate
SMILESO=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H14Cl3NO3S/c19-11-1-3-15(21)13(9-11)18(23)25-16-4-2-12(20)10-14(16)17(26)22-5-7-24-8-6-22/h1-4,9-10H,5-8H2
InChIKeyCMTOHTCQWPGPEB-UHFFFAOYSA-N
XLogP4.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.74
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate
CID 1326367
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1330053
(5-chloro-2-hydroxyphenyl)-morpholin-4-ylmethanethione
CID 135635018
(2,4-dichlorophenyl) morpholine-4-carboxylate
CID 134989455
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1127249
[5-(2,5-dichlorophenyl)furan-2-yl]-morpholin-4-ylmethanethione
CID 786411
[4-chloro-2-[2-chloro-5-(morpholine-4-carbonyloxy)-4-(piperidine-1-carbonyloxy)benzoyl]phenyl] morpholine-4-carboxylate
CID 153248648
[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate
CID 1368569
(3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione
CID 3274273
(2-amino-5-chlorophenyl)-morpholin-4-ylmethanone
CID 16776415
(5-chloro-2-iodophenyl)-morpholin-4-ylmethanone
CID 39710545
[2-bromo-4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1021107

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate?
The IUPAC name of [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate (CID 1329344) is [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate.
What is the SMILES notation for [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate?
The canonical SMILES for [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate is O=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1cc(Cl)ccc1Cl.
What is the InChIKey of [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate?
The InChIKey is CMTOHTCQWPGPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NO3S/c19-11-1-3-15(21)13(9-11)18(23)25-16-4-2-12(20)10-14(16)17(26)22-5-7-24-8-6-22/h1-4,9-10H,5-8H2.
What are the key properties of [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate?
[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate has a molecular weight of 430.74 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate is sourced from PubChem (CID 1329344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).