3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one

C18H11Cl4N3O3S — CID 11454662

IUPAC3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESO=C1C(Cl)C(c2ccccc2O)N1c1nnc(COc2c(Cl)cc(Cl)cc2Cl)s1
InChIInChI=1S/C18H11Cl4N3O3S/c19-8-5-10(20)16(11(21)6-8)28-7-13-23-24-18(29-13)25-15(14(22)17(25)27)9-3-1-2-4-12(9)26/h1-6,14-15,26H,7H2
InChIKeyKQSOBRMONPKCQB-UHFFFAOYSA-N
MW491.18 g/mol
LogP5.48
Rot. Bonds5

About 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one

3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one (PubChem CID 11454662) has the molecular formula C18H11Cl4N3O3S and a molecular weight of 491.18 g/mol. Its IUPAC name is 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
PubChem CID11454662
Molecular FormulaC18H11Cl4N3O3S
Molecular Weight491.18 g/mol
Exact Mass488.93
IUPAC Name3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESO=C1C(Cl)C(c2ccccc2O)N1c1nnc(COc2c(Cl)cc(Cl)cc2Cl)s1
InChIInChI=1S/C18H11Cl4N3O3S/c19-8-5-10(20)16(11(21)6-8)28-7-13-23-24-18(29-13)25-15(14(22)17(25)27)9-3-1-2-4-12(9)26/h1-6,14-15,26H,7H2
InChIKeyKQSOBRMONPKCQB-UHFFFAOYSA-N
XLogP5.48
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.18
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The IUPAC name of 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one (CID 11454662) is 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The canonical SMILES for 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one is O=C1C(Cl)C(c2ccccc2O)N1c1nnc(COc2c(Cl)cc(Cl)cc2Cl)s1.
What is the InChIKey of 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The InChIKey is KQSOBRMONPKCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl4N3O3S/c19-8-5-10(20)16(11(21)6-8)28-7-13-23-24-18(29-13)25-15(14(22)17(25)27)9-3-1-2-4-12(9)26/h1-6,14-15,26H,7H2.
What are the key properties of 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one?
3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one has a molecular weight of 491.18 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one is sourced from PubChem (CID 11454662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).