2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate

C22H22Cl2N4O5S — CID 175516606

IUPAC2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate
SMILESCC(COC(=O)c1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(Cl)cc1Cl)=NOCc1ccccc1
InChIInChI=1S/C22H22Cl2N4O5S/c1-13(25-33-12-14-7-5-4-6-8-14)11-32-19(29)15-9-18(17(24)10-16(15)23)28-20(30)26(2)22(34)27(3)21(28)31/h4-10,22,34H,11-12H2,1-3H3
InChIKeyUCTYROKPXBZOQX-UHFFFAOYSA-N
MW525.41 g/mol
LogP4.88
Rot. Bonds7

About 2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate

2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate (PubChem CID 175516606) has the molecular formula C22H22Cl2N4O5S and a molecular weight of 525.41 g/mol. Its IUPAC name is 2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate.

Molecular Properties

Compound Name2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate
PubChem CID175516606
Molecular FormulaC22H22Cl2N4O5S
Molecular Weight525.41 g/mol
Exact Mass524.07
IUPAC Name2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate
SMILESCC(COC(=O)c1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(Cl)cc1Cl)=NOCc1ccccc1
InChIInChI=1S/C22H22Cl2N4O5S/c1-13(25-33-12-14-7-5-4-6-8-14)11-32-19(29)15-9-18(17(24)10-16(15)23)28-20(30)26(2)22(34)27(3)21(28)31/h4-10,22,34H,11-12H2,1-3H3
InChIKeyUCTYROKPXBZOQX-UHFFFAOYSA-N
XLogP4.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate?
The IUPAC name of 2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate (CID 175516606) is 2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate.
What is the SMILES notation for 2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate?
The canonical SMILES for 2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate is CC(COC(=O)c1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(Cl)cc1Cl)=NOCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate?
The InChIKey is UCTYROKPXBZOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O5S/c1-13(25-33-12-14-7-5-4-6-8-14)11-32-19(29)15-9-18(17(24)10-16(15)23)28-20(30)26(2)22(34)27(3)21(28)31/h4-10,22,34H,11-12H2,1-3H3.
What are the key properties of 2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate?
2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate has a molecular weight of 525.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate is sourced from PubChem (CID 175516606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).