methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C15H18N4O5S3 — CID 100764829

IUPACmethyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C15H18N4O5S3/c1-10-4-6-11(7-5-10)19(27(3,22)23)8-12(20)16-14-17-18-15(26-14)25-9-13(21)24-2/h4-7H,8-9H2,1-3H3,(H,16,17,20)
InChIKeyYIPRVNVWBAHYKW-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.52
Rot. Bonds8

About methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100764829) has the molecular formula C15H18N4O5S3 and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID100764829
Molecular FormulaC15H18N4O5S3
Molecular Weight430.53 g/mol
Exact Mass430.04
IUPAC Namemethyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C15H18N4O5S3/c1-10-4-6-11(7-5-10)19(27(3,22)23)8-12(20)16-14-17-18-15(26-14)25-9-13(21)24-2/h4-7H,8-9H2,1-3H3,(H,16,17,20)
InChIKeyYIPRVNVWBAHYKW-UHFFFAOYSA-N
XLogP1.52
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100585196
methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100522405
2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100508571
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100666651
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100582895
2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100719302
methyl 2-[[5-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100541037
methyl 2-[[5-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100544461
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 100593034
methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100552200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100764829) is methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)s1.
What is the InChIKey of methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is YIPRVNVWBAHYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S3/c1-10-4-6-11(7-5-10)19(27(3,22)23)8-12(20)16-14-17-18-15(26-14)25-9-13(21)24-2/h4-7H,8-9H2,1-3H3,(H,16,17,20).
What are the key properties of methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 430.53 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100764829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).