N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide

C18H13ClF3N3OS2 — CID 18554679

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCc1ccccc1-c1nsc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C18H13ClF3N3OS2/c1-10-4-2-3-5-12(10)16-24-17(28-25-16)27-9-15(26)23-14-8-11(18(20,21)22)6-7-13(14)19/h2-8H,9H2,1H3,(H,23,26)
InChIKeyLDLZAPWCSQGSKO-UHFFFAOYSA-N
MW443.90 g/mol
LogP5.92
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (PubChem CID 18554679) has the molecular formula C18H13ClF3N3OS2 and a molecular weight of 443.90 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
PubChem CID18554679
Molecular FormulaC18H13ClF3N3OS2
Molecular Weight443.90 g/mol
Exact Mass443.01
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCc1ccccc1-c1nsc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C18H13ClF3N3OS2/c1-10-4-2-3-5-12(10)16-24-17(28-25-16)27-9-15(26)23-14-8-11(18(20,21)22)6-7-13(14)19/h2-8H,9H2,1H3,(H,23,26)
InChIKeyLDLZAPWCSQGSKO-UHFFFAOYSA-N
XLogP5.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.90
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (CID 18554679) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is Cc1ccccc1-c1nsc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is LDLZAPWCSQGSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3OS2/c1-10-4-2-3-5-12(10)16-24-17(28-25-16)27-9-15(26)23-14-8-11(18(20,21)22)6-7-13(14)19/h2-8H,9H2,1H3,(H,23,26).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 443.90 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 18554679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).