2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C14H14ClN3O2S2 — CID 8697572

IUPAC2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)COc2ccc(Cl)cc2C)s1
InChIInChI=1S/C14H14ClN3O2S2/c1-3-6-21-14-18-17-13(22-14)16-12(19)8-20-11-5-4-10(15)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,16,17,19)
InChIKeyTUEDGOLYQXMGRE-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.80
Rot. Bonds7

About 2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 8697572) has the molecular formula C14H14ClN3O2S2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID8697572
Molecular FormulaC14H14ClN3O2S2
Molecular Weight355.87 g/mol
Exact Mass355.02
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)COc2ccc(Cl)cc2C)s1
InChIInChI=1S/C14H14ClN3O2S2/c1-3-6-21-14-18-17-13(22-14)16-12(19)8-20-11-5-4-10(15)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,16,17,19)
InChIKeyTUEDGOLYQXMGRE-UHFFFAOYSA-N
XLogP3.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
2-(4-chloro-2-methylphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9109772
2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791755
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 7920097
2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 23908479
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701531
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3327775

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 8697572) is 2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)COc2ccc(Cl)cc2C)s1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is TUEDGOLYQXMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S2/c1-3-6-21-14-18-17-13(22-14)16-12(19)8-20-11-5-4-10(15)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,16,17,19).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 355.87 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 8697572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).