N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide

C13H14FN3OS3 — CID 100754154

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSCc2ccccc2F)s1
InChIInChI=1S/C13H14FN3OS3/c1-2-20-13-17-16-12(21-13)15-11(18)8-19-7-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,15,16,18)
InChIKeyCQCCWPTXEOPYCW-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.66
Rot. Bonds7

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide (PubChem CID 100754154) has the molecular formula C13H14FN3OS3 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
PubChem CID100754154
Molecular FormulaC13H14FN3OS3
Molecular Weight343.47 g/mol
Exact Mass343.03
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSCc2ccccc2F)s1
InChIInChI=1S/C13H14FN3OS3/c1-2-20-13-17-16-12(21-13)15-11(18)8-19-7-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,15,16,18)
InChIKeyCQCCWPTXEOPYCW-UHFFFAOYSA-N
XLogP3.66
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
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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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 7920080
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 17415200
2-(2-fluorophenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4812592
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide
CID 42805409
2-(cyanomethylsulfanyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43068920
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
2-(4-tert-butylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3319268
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 2678901
2-benzylsulfanyl-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827744
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2641026

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide (CID 100754154) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide is CCSc1nnc(NC(=O)CSCc2ccccc2F)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
The InChIKey is CQCCWPTXEOPYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS3/c1-2-20-13-17-16-12(21-13)15-11(18)8-19-7-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,15,16,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide has a molecular weight of 343.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 100754154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).