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

C17H12ClF3N4O2S3 — CID 18553402

IUPACN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C17H12ClF3N4O2S3/c18-11-4-3-9(17(19,20)21)6-12(11)22-14(27)8-29-16-25-24-15(30-16)23-13(26)7-10-2-1-5-28-10/h1-6H,7-8H2,(H,22,27)(H,23,24,26)
InChIKeyGBBMYAZPGCGIIN-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.18
Rot. Bonds7

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

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 18553402) has the molecular formula C17H12ClF3N4O2S3 and a molecular weight of 492.96 g/mol. Its IUPAC name is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID18553402
Molecular FormulaC17H12ClF3N4O2S3
Molecular Weight492.96 g/mol
Exact Mass491.98
IUPAC NameN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C17H12ClF3N4O2S3/c18-11-4-3-9(17(19,20)21)6-12(11)22-14(27)8-29-16-25-24-15(30-16)23-13(26)7-10-2-1-5-28-10/h1-6H,7-8H2,(H,22,27)(H,23,24,26)
InChIKeyGBBMYAZPGCGIIN-UHFFFAOYSA-N
XLogP5.18
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (CID 18553402) is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is GBBMYAZPGCGIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2S3/c18-11-4-3-9(17(19,20)21)6-12(11)22-14(27)8-29-16-25-24-15(30-16)23-13(26)7-10-2-1-5-28-10/h1-6H,7-8H2,(H,22,27)(H,23,24,26).
What are the key properties of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 492.96 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 18553402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).