2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C13H13ClFN3OS2 — CID 100627452

IUPAC2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)Cc2ccc(Cl)cc2F)s1
InChIInChI=1S/C13H13ClFN3OS2/c1-2-5-20-13-18-17-12(21-13)16-11(19)6-8-3-4-9(14)7-10(8)15/h3-4,7H,2,5-6H2,1H3,(H,16,17,19)
InChIKeySZJNFVWDVUFGKZ-UHFFFAOYSA-N
MW345.85 g/mol
LogP4.01
Rot. Bonds6

About 2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100627452) has the molecular formula C13H13ClFN3OS2 and a molecular weight of 345.85 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100627452
Molecular FormulaC13H13ClFN3OS2
Molecular Weight345.85 g/mol
Exact Mass345.02
IUPAC Name2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)Cc2ccc(Cl)cc2F)s1
InChIInChI=1S/C13H13ClFN3OS2/c1-2-5-20-13-18-17-12(21-13)16-11(19)6-8-3-4-9(14)7-10(8)15/h3-4,7H,2,5-6H2,1H3,(H,16,17,19)
InChIKeySZJNFVWDVUFGKZ-UHFFFAOYSA-N
XLogP4.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689643
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100753810
(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211888
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689609
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 4920912
(2S)-2-(4-chlorophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100772933
N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462674
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
2-(2-fluorophenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4812592
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100627452) is 2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCSc1nnc(NC(=O)Cc2ccc(Cl)cc2F)s1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is SZJNFVWDVUFGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3OS2/c1-2-5-20-13-18-17-12(21-13)16-11(19)6-8-3-4-9(14)7-10(8)15/h3-4,7H,2,5-6H2,1H3,(H,16,17,19).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 345.85 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100627452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).