ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H17ClN4O4S3 — CID 55445886

IUPACethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)s1
InChIInChI=1S/C18H17ClN4O4S3/c1-3-26-14(24)9-28-18-23-22-17(30-18)21-16(25)15-10(2)20-13(29-15)8-27-12-6-4-11(19)5-7-12/h4-7H,3,8-9H2,1-2H3,(H,21,22,25)
InChIKeyJEZJJDAIDPQTEF-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.44
Rot. Bonds9

About ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 55445886) has the molecular formula C18H17ClN4O4S3 and a molecular weight of 485.01 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID55445886
Molecular FormulaC18H17ClN4O4S3
Molecular Weight485.01 g/mol
Exact Mass484.01
IUPAC Nameethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)s1
InChIInChI=1S/C18H17ClN4O4S3/c1-3-26-14(24)9-28-18-23-22-17(30-18)21-16(25)15-10(2)20-13(29-15)8-27-12-6-4-11(19)5-7-12/h4-7H,3,8-9H2,1-2H3,(H,21,22,25)
InChIKeyJEZJJDAIDPQTEF-UHFFFAOYSA-N
XLogP4.44
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.44
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 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 43034553
4-methyl-2-[(4-methylphenoxy)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 30587985
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656
ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 120616917
ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55576070
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
ethyl 2-[[5-[(3-phenylmethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770449
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxamide
CID 55762515
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of 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) is ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)s1.
What is the InChIKey of ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is JEZJJDAIDPQTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S3/c1-3-26-14(24)9-28-18-23-22-17(30-18)21-16(25)15-10(2)20-13(29-15)8-27-12-6-4-11(19)5-7-12/h4-7H,3,8-9H2,1-2H3,(H,21,22,25).
What are the key properties of ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 485.01 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55445886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).