ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C19H24ClN3O5S2 — CID 39122910

IUPACethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCCCOc1c(Cl)cc(C(=O)Nc2nnc(SCC(=O)OCC)s2)cc1OCC
InChIInChI=1S/C19H24ClN3O5S2/c1-4-7-8-28-16-13(20)9-12(10-14(16)26-5-2)17(25)21-18-22-23-19(30-18)29-11-15(24)27-6-3/h9-10H,4-8,11H2,1-3H3,(H,21,22,25)
InChIKeyQTXARZUTOKXBOZ-UHFFFAOYSA-N
MW474.00 g/mol
LogP4.68
Rot. Bonds12

About ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 39122910) has the molecular formula C19H24ClN3O5S2 and a molecular weight of 474.00 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID39122910
Molecular FormulaC19H24ClN3O5S2
Molecular Weight474.00 g/mol
Exact Mass473.08
IUPAC Nameethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCCCOc1c(Cl)cc(C(=O)Nc2nnc(SCC(=O)OCC)s2)cc1OCC
InChIInChI=1S/C19H24ClN3O5S2/c1-4-7-8-28-16-13(20)9-12(10-14(16)26-5-2)17(25)21-18-22-23-19(30-18)29-11-15(24)27-6-3/h9-10H,4-8,11H2,1-3H3,(H,21,22,25)
InChIKeyQTXARZUTOKXBOZ-UHFFFAOYSA-N
XLogP4.68
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 18561209
3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18864985
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 18848963
4-butoxy-3-chloro-5-ethoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 26362510
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide
CID 18848652
3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide
CID 18864880
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44957762
3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide
CID 18864726
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44956708
3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3301002
3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100692685

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 39122910) is ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCCCOc1c(Cl)cc(C(=O)Nc2nnc(SCC(=O)OCC)s2)cc1OCC.
What is the InChIKey of ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is QTXARZUTOKXBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O5S2/c1-4-7-8-28-16-13(20)9-12(10-14(16)26-5-2)17(25)21-18-22-23-19(30-18)29-11-15(24)27-6-3/h9-10H,4-8,11H2,1-3H3,(H,21,22,25).
What are the key properties of ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 474.00 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 39122910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).