(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C13H13Cl2N3O2S2 — CID 7858558

IUPAC(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C13H13Cl2N3O2S2/c1-3-21-13-18-17-12(22-13)16-11(19)7(2)20-10-5-4-8(14)6-9(10)15/h4-7H,3H2,1-2H3,(H,16,17,19)/t7-/m1/s1
InChIKeyUNPAMBJASNHYSD-SSDOTTSWSA-N
MW378.31 g/mol
LogP4.36
Rot. Bonds6

About (2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 7858558) has the molecular formula C13H13Cl2N3O2S2 and a molecular weight of 378.31 g/mol. Its IUPAC name is (2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID7858558
Molecular FormulaC13H13Cl2N3O2S2
Molecular Weight378.31 g/mol
Exact Mass376.98
IUPAC Name(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C13H13Cl2N3O2S2/c1-3-21-13-18-17-12(22-13)16-11(19)7(2)20-10-5-4-8(14)6-9(10)15/h4-7H,3H2,1-2H3,(H,16,17,19)/t7-/m1/s1
InChIKeyUNPAMBJASNHYSD-SSDOTTSWSA-N
XLogP4.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.36
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

2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 18864577
(2S)-2-(2,4-dichlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 1080658
2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864522
(2S)-2-(4-chlorophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100772933
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 3327773
2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 78525105
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 3327645
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(2,4-dichlorophenoxy)propanamide
CID 55583774
4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077
2-(4-chloro-2-methylphenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2930951
ethyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1291639

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 7858558) is (2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCSc1nnc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of (2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is UNPAMBJASNHYSD-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2S2/c1-3-21-13-18-17-12(22-13)16-11(19)7(2)20-10-5-4-8(14)6-9(10)15/h4-7H,3H2,1-2H3,(H,16,17,19)/t7-/m1/s1.
What are the key properties of (2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 378.31 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 7858558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).