2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

C13H13ClN4O2S2 — CID 1291133

IUPAC2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2cccc(Cl)c2C)s1
InChIInChI=1S/C13H13ClN4O2S2/c1-7-9(14)4-3-5-10(7)16-11(20)6-21-13-18-17-12(22-13)15-8(2)19/h3-5H,6H2,1-2H3,(H,16,20)(H,15,17,19)
InChIKeySRRVGLITQKASPF-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.19
Rot. Bonds5

About 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 1291133) has the molecular formula C13H13ClN4O2S2 and a molecular weight of 356.86 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID1291133
Molecular FormulaC13H13ClN4O2S2
Molecular Weight356.86 g/mol
Exact Mass356.02
IUPAC Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2cccc(Cl)c2C)s1
InChIInChI=1S/C13H13ClN4O2S2/c1-7-9(14)4-3-5-10(7)16-11(20)6-21-13-18-17-12(22-13)15-8(2)19/h3-5H,6H2,1-2H3,(H,16,20)(H,15,17,19)
InChIKeySRRVGLITQKASPF-UHFFFAOYSA-N
XLogP3.19
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.19
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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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1311263
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 55441508
2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23889081
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 27060775
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 4855657
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1470613
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 24519296
N-(2-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7820649
2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827780

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (CID 1291133) is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is CC(=O)Nc1nnc(SCC(=O)Nc2cccc(Cl)c2C)s1.
What is the InChIKey of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is SRRVGLITQKASPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S2/c1-7-9(14)4-3-5-10(7)16-11(20)6-21-13-18-17-12(22-13)15-8(2)19/h3-5H,6H2,1-2H3,(H,16,20)(H,15,17,19).
What are the key properties of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 356.86 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 1291133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).