ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate

C17H20N4O4S2 — CID 7587650

IUPACethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](Sc1nnc(NC(=O)Nc2ccc(C)c(C)c2)s1)C(C)=O
InChIInChI=1S/C17H20N4O4S2/c1-5-25-14(23)13(11(4)22)26-17-21-20-16(27-17)19-15(24)18-12-7-6-9(2)10(3)8-12/h6-8,13H,5H2,1-4H3,(H2,18,19,20,24)/t13-/m0/s1
InChIKeyXUULHPHEOFCARX-ZDUSSCGKSA-N
MW408.51 g/mol
LogP3.41
Rot. Bonds7

About ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate

ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate (PubChem CID 7587650) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate
PubChem CID7587650
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Nameethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](Sc1nnc(NC(=O)Nc2ccc(C)c(C)c2)s1)C(C)=O
InChIInChI=1S/C17H20N4O4S2/c1-5-25-14(23)13(11(4)22)26-17-21-20-16(27-17)19-15(24)18-12-7-6-9(2)10(3)8-12/h6-8,13H,5H2,1-4H3,(H2,18,19,20,24)/t13-/m0/s1
InChIKeyXUULHPHEOFCARX-ZDUSSCGKSA-N
XLogP3.41
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587571
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 7587652
ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 8670194
ethyl (2R)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7385241
ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7587113
1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
CID 7587721
1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587717
1-(3,4-dimethylphenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 7587686
1-(3,4-dimethylphenyl)-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 931488
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 22510787
N-[(3,4-dimethylphenyl)carbamoyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9475840
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 2433012

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate (CID 7587650) is ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)[C@@H](Sc1nnc(NC(=O)Nc2ccc(C)c(C)c2)s1)C(C)=O.
What is the InChIKey of ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is XUULHPHEOFCARX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-5-25-14(23)13(11(4)22)26-17-21-20-16(27-17)19-15(24)18-12-7-6-9(2)10(3)8-12/h6-8,13H,5H2,1-4H3,(H2,18,19,20,24)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate?
ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 408.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 7587650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).