ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C19H20N4O4S3 — CID 43034553

IUPACethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)s1
InChIInChI=1S/C19H20N4O4S3/c1-3-26-17(25)11-29-19-23-22-18(30-19)21-15(24)8-13-10-28-16(20-13)9-27-14-6-4-12(2)5-7-14/h4-7,10H,3,8-9,11H2,1-2H3,(H,21,22,24)
InChIKeyCMFNYPZGOLCVHK-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.72
Rot. Bonds10

About ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 43034553) has the molecular formula C19H20N4O4S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID43034553
Molecular FormulaC19H20N4O4S3
Molecular Weight464.59 g/mol
Exact Mass464.06
IUPAC Nameethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)s1
InChIInChI=1S/C19H20N4O4S3/c1-3-26-17(25)11-29-19-23-22-18(30-19)21-15(24)8-13-10-28-16(20-13)9-27-14-6-4-12(2)5-7-14/h4-7,10H,3,8-9,11H2,1-2H3,(H,21,22,24)
InChIKeyCMFNYPZGOLCVHK-UHFFFAOYSA-N
XLogP3.72
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 16572452
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 16572684
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55445886
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 17498942
N-(4-tert-butylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 50753766
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 27872219
N-(6-chloropyrazin-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 47090661
N-(5-bromo-2-pyridinyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 55457546
N-[4-(dimethylamino)phenyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 112500932
N-[2-(ethylamino)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119507257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 43034553) is ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)s1.
What is the InChIKey of ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is CMFNYPZGOLCVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S3/c1-3-26-17(25)11-29-19-23-22-18(30-19)21-15(24)8-13-10-28-16(20-13)9-27-14-6-4-12(2)5-7-14/h4-7,10H,3,8-9,11H2,1-2H3,(H,21,22,24).
What are the key properties of ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 464.59 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 43034553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).