3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide

C15H17Cl3N2O4S2 — CID 3436697

IUPAC3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide
SMILESCOc1cc(C(=O)NC(SC2=NCCS2)C(Cl)(Cl)Cl)cc(OC)c1OC
InChIInChI=1S/C15H17Cl3N2O4S2/c1-22-9-6-8(7-10(23-2)11(9)24-3)12(21)20-13(15(16,17)18)26-14-19-4-5-25-14/h6-7,13H,4-5H2,1-3H3,(H,20,21)
InChIKeyGARUZHOZSQBLCS-UHFFFAOYSA-N
MW459.80 g/mol
LogP3.97
Rot. Bonds6

About 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide

3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide (PubChem CID 3436697) has the molecular formula C15H17Cl3N2O4S2 and a molecular weight of 459.80 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide
PubChem CID3436697
Molecular FormulaC15H17Cl3N2O4S2
Molecular Weight459.80 g/mol
Exact Mass457.97
IUPAC Name3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide
SMILESCOc1cc(C(=O)NC(SC2=NCCS2)C(Cl)(Cl)Cl)cc(OC)c1OC
InChIInChI=1S/C15H17Cl3N2O4S2/c1-22-9-6-8(7-10(23-2)11(9)24-3)12(21)20-13(15(16,17)18)26-14-19-4-5-25-14/h6-7,13H,4-5H2,1-3H3,(H,20,21)
InChIKeyGARUZHOZSQBLCS-UHFFFAOYSA-N
XLogP3.97
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide (CID 3436697) is 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide is COc1cc(C(=O)NC(SC2=NCCS2)C(Cl)(Cl)Cl)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide?
The InChIKey is GARUZHOZSQBLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl3N2O4S2/c1-22-9-6-8(7-10(23-2)11(9)24-3)12(21)20-13(15(16,17)18)26-14-19-4-5-25-14/h6-7,13H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide?
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide has a molecular weight of 459.80 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 3436697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).