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

C15H16Cl2N4O5S — CID 175516689

IUPAC2-hydroxyiminopropyl 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)=NO
InChIInChI=1S/C15H16Cl2N4O5S/c1-7(18-25)6-26-12(22)8-4-11(10(17)5-9(8)16)21-13(23)19(2)15(27)20(3)14(21)24/h4-5,15,25,27H,6H2,1-3H3
InChIKeySOAKWNMHDOPPAG-UHFFFAOYSA-N
MW435.29 g/mol
LogP3.14
Rot. Bonds4

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

2-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate (PubChem CID 175516689) has the molecular formula C15H16Cl2N4O5S and a molecular weight of 435.29 g/mol. Its IUPAC name is 2-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate.

Molecular Properties

Compound Name2-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate
PubChem CID175516689
Molecular FormulaC15H16Cl2N4O5S
Molecular Weight435.29 g/mol
Exact Mass434.02
IUPAC Name2-hydroxyiminopropyl 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)=NO
InChIInChI=1S/C15H16Cl2N4O5S/c1-7(18-25)6-26-12(22)8-4-11(10(17)5-9(8)16)21-13(23)19(2)15(27)20(3)14(21)24/h4-5,15,25,27H,6H2,1-3H3
InChIKeySOAKWNMHDOPPAG-UHFFFAOYSA-N
XLogP3.14
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-phenylmethoxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate
CID 175516606
(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 175599431
methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate
CID 175547623
ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate
CID 56737256
(cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
CID 175547605
ethyl 2-chloro-5-(1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-4-fluorobenzoate
CID 13372501
ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
CID 13372494
propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate
CID 23050733
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761947
(2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2432075
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 40950079

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate?
The IUPAC name of 2-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate (CID 175516689) is 2-hydroxyiminopropyl 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-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate?
The canonical SMILES for 2-hydroxyiminopropyl 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)=NO.
What is the InChIKey of 2-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate?
The InChIKey is SOAKWNMHDOPPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O5S/c1-7(18-25)6-26-12(22)8-4-11(10(17)5-9(8)16)21-13(23)19(2)15(27)20(3)14(21)24/h4-5,15,25,27H,6H2,1-3H3.
What are the key properties of 2-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate?
2-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate has a molecular weight of 435.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate is sourced from PubChem (CID 175516689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).