methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate

C21H15Cl4F3N2O4S — CID 87183680

IUPACmethyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate
SMILESCOC(=O)SCC(=O)N(C)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H15Cl4F3N2O4S/c1-30(17(31)9-35-19(32)33-2)16-4-3-10(5-12(16)22)15-8-20(34-29-15,21(26,27)28)11-6-13(23)18(25)14(24)7-11/h3-7H,8-9H2,1-2H3
InChIKeyFKKAUIDRLMBMLB-UHFFFAOYSA-N
MW590.23 g/mol
LogP7.34
Rot. Bonds5

About methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate

methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate (PubChem CID 87183680) has the molecular formula C21H15Cl4F3N2O4S and a molecular weight of 590.23 g/mol. Its IUPAC name is methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate.

Molecular Properties

Compound Namemethyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate
PubChem CID87183680
Molecular FormulaC21H15Cl4F3N2O4S
Molecular Weight590.23 g/mol
Exact Mass587.95
IUPAC Namemethyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate
SMILESCOC(=O)SCC(=O)N(C)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H15Cl4F3N2O4S/c1-30(17(31)9-35-19(32)33-2)16-4-3-10(5-12(16)22)15-8-20(34-29-15,21(26,27)28)11-6-13(23)18(25)14(24)7-11/h3-7H,8-9H2,1-2H3
InChIKeyFKKAUIDRLMBMLB-UHFFFAOYSA-N
XLogP7.34
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.23
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate?
The IUPAC name of methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate (CID 87183680) is methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate.
What is the SMILES notation for methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate?
The canonical SMILES for methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate is COC(=O)SCC(=O)N(C)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate?
The InChIKey is FKKAUIDRLMBMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl4F3N2O4S/c1-30(17(31)9-35-19(32)33-2)16-4-3-10(5-12(16)22)15-8-20(34-29-15,21(26,27)28)11-6-13(23)18(25)14(24)7-11/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate?
methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate has a molecular weight of 590.23 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-[2-chloro-N-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-2-oxoethyl]sulfanylformate is sourced from PubChem (CID 87183680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).