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

C12H9ClF3N3OS3 — CID 4034707

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9ClF3N3OS3/c1-21-10-18-11(23-19-10)22-5-9(20)17-6-2-3-8(13)7(4-6)12(14,15)16/h2-4H,5H2,1H3,(H,17,20)
InChIKeyMLJKASMFLVTTHM-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.66
Rot. Bonds5

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 4034707) has the molecular formula C12H9ClF3N3OS3 and a molecular weight of 399.87 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID4034707
Molecular FormulaC12H9ClF3N3OS3
Molecular Weight399.87 g/mol
Exact Mass398.95
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9ClF3N3OS3/c1-21-10-18-11(23-19-10)22-5-9(20)17-6-2-3-8(13)7(4-6)12(14,15)16/h2-4H,5H2,1H3,(H,17,20)
InChIKeyMLJKASMFLVTTHM-UHFFFAOYSA-N
XLogP4.66
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 3163265
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2982579
N-(4-hydroxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 3446883
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4020235
N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 6492795
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42118376
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 2553208
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2117378
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517876
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 4855656
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 683122
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 4034707) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is CSc1nsc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is MLJKASMFLVTTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3OS3/c1-21-10-18-11(23-19-10)22-5-9(20)17-6-2-3-8(13)7(4-6)12(14,15)16/h2-4H,5H2,1H3,(H,17,20).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 399.87 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 4034707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).