2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide

C21H14Cl3F3N2O2S2 — CID 89444423

IUPAC2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide
SMILESCc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1=O
InChIInChI=1S/C21H14Cl3F3N2O2S2/c1-9-4-10(2-3-12(9)18(30)28-16-8-32-19(16)31)15-7-20(33-29-15,21(25,26)27)11-5-13(22)17(24)14(23)6-11/h2-6,16H,7-8H2,1H3,(H,28,30)
InChIKeyXJKRBXNYWPLHDB-UHFFFAOYSA-N
MW553.84 g/mol
LogP6.63
Rot. Bonds4

About 2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide

2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide (PubChem CID 89444423) has the molecular formula C21H14Cl3F3N2O2S2 and a molecular weight of 553.84 g/mol. Its IUPAC name is 2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide
PubChem CID89444423
Molecular FormulaC21H14Cl3F3N2O2S2
Molecular Weight553.84 g/mol
Exact Mass551.95
IUPAC Name2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide
SMILESCc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1=O
InChIInChI=1S/C21H14Cl3F3N2O2S2/c1-9-4-10(2-3-12(9)18(30)28-16-8-32-19(16)31)15-7-20(33-29-15,21(25,26)27)11-5-13(22)17(24)14(23)6-11/h2-6,16H,7-8H2,1H3,(H,28,30)
InChIKeyXJKRBXNYWPLHDB-UHFFFAOYSA-N
XLogP6.63
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.84
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide?
The IUPAC name of 2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide (CID 89444423) is 2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide.
What is the SMILES notation for 2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide?
The canonical SMILES for 2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide is Cc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1=O.
What is the InChIKey of 2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide?
The InChIKey is XJKRBXNYWPLHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3F3N2O2S2/c1-9-4-10(2-3-12(9)18(30)28-16-8-32-19(16)31)15-7-20(33-29-15,21(25,26)27)11-5-13(22)17(24)14(23)6-11/h2-6,16H,7-8H2,1H3,(H,28,30).
What are the key properties of 2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide?
2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide has a molecular weight of 553.84 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide is sourced from PubChem (CID 89444423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).