ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C19H20ClN5O3S2 — CID 55576070

IUPACethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(C)C)s1
InChIInChI=1S/C19H20ClN5O3S2/c1-4-28-15(26)10-29-19-24-23-18(30-19)22-17(27)14-9-21-25(16(14)11(2)3)13-7-5-12(20)6-8-13/h5-9,11H,4,10H2,1-3H3,(H,22,23,27)
InChIKeyYRSPGLHHLZDEJT-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.41
Rot. Bonds8

About ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 55576070) has the molecular formula C19H20ClN5O3S2 and a molecular weight of 465.99 g/mol. Its IUPAC name is ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID55576070
Molecular FormulaC19H20ClN5O3S2
Molecular Weight465.99 g/mol
Exact Mass465.07
IUPAC Nameethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(C)C)s1
InChIInChI=1S/C19H20ClN5O3S2/c1-4-28-15(26)10-29-19-24-23-18(30-19)22-17(27)14-9-21-25(16(14)11(2)3)13-7-5-12(20)6-8-13/h5-9,11H,4,10H2,1-3H3,(H,22,23,27)
InChIKeyYRSPGLHHLZDEJT-UHFFFAOYSA-N
XLogP4.41
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.41
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 ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]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

1-(4-chlorophenyl)-N-methoxy-5-propan-2-ylpyrazole-4-carboxamide
CID 43057524
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-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336813
ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770446
ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 119383145
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987
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
N-(3-aminobutyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide;hydrochloride
CID 119496336
ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993207
5-ethyl-1-(4-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 39122202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 55576070) is ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(C)C)s1.
What is the InChIKey of ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is YRSPGLHHLZDEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S2/c1-4-28-15(26)10-29-19-24-23-18(30-19)22-17(27)14-9-21-25(16(14)11(2)3)13-7-5-12(20)6-8-13/h5-9,11H,4,10H2,1-3H3,(H,22,23,27).
What are the key properties of ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 465.99 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55576070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).