N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C19H14ClF3N4O2S2 — CID 3266618

IUPACN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)c1
InChIInChI=1S/C19H14ClF3N4O2S2/c1-10-3-2-4-11(7-10)16(29)25-17-26-27-18(31-17)30-9-15(28)24-14-8-12(19(21,22)23)5-6-13(14)20/h2-8H,9H2,1H3,(H,24,28)(H,25,26,29)
InChIKeyGSTODRSMFKTBNF-UHFFFAOYSA-N
MW486.93 g/mol
LogP5.50
Rot. Bonds6

About N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 3266618) has the molecular formula C19H14ClF3N4O2S2 and a molecular weight of 486.93 g/mol. Its IUPAC name is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID3266618
Molecular FormulaC19H14ClF3N4O2S2
Molecular Weight486.93 g/mol
Exact Mass486.02
IUPAC NameN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)c1
InChIInChI=1S/C19H14ClF3N4O2S2/c1-10-3-2-4-11(7-10)16(29)25-17-26-27-18(31-17)30-9-15(28)24-14-8-12(19(21,22)23)5-6-13(14)20/h2-8H,9H2,1H3,(H,24,28)(H,25,26,29)
InChIKeyGSTODRSMFKTBNF-UHFFFAOYSA-N
XLogP5.50
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 3266618) is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)c1.
What is the InChIKey of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is GSTODRSMFKTBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2S2/c1-10-3-2-4-11(7-10)16(29)25-17-26-27-18(31-17)30-9-15(28)24-14-8-12(19(21,22)23)5-6-13(14)20/h2-8H,9H2,1H3,(H,24,28)(H,25,26,29).
What are the key properties of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 486.93 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 3266618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).