ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H20FN5O3S2 — CID 19729612

IUPACethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC)nc1C
InChIInChI=1S/C19H20FN5O3S2/c1-4-25-16(12-6-8-13(20)9-7-12)23-24-19(25)29-10-14(26)22-18-21-11(3)15(30-18)17(27)28-5-2/h6-9H,4-5,10H2,1-3H3,(H,21,22,26)
InChIKeyWSKQYZIMQVQSEP-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.78
Rot. Bonds8

About ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 19729612) has the molecular formula C19H20FN5O3S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID19729612
Molecular FormulaC19H20FN5O3S2
Molecular Weight449.53 g/mol
Exact Mass449.10
IUPAC Nameethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC)nc1C
InChIInChI=1S/C19H20FN5O3S2/c1-4-25-16(12-6-8-13(20)9-7-12)23-24-19(25)29-10-14(26)22-18-21-11(3)15(30-18)17(27)28-5-2/h6-9H,4-5,10H2,1-3H3,(H,21,22,26)
InChIKeyWSKQYZIMQVQSEP-UHFFFAOYSA-N
XLogP3.78
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate 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

ethyl 2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729706
ethyl 2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17301643
ethyl 2-[[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19730831
ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17269423
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154438
ethyl 2-[[2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19640425
ethyl 2-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3173666
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19729660
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
ethyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19718715
ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17263439
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1373488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 19729612) is ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC)nc1C.
What is the InChIKey of ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WSKQYZIMQVQSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S2/c1-4-25-16(12-6-8-13(20)9-7-12)23-24-19(25)29-10-14(26)22-18-21-11(3)15(30-18)17(27)28-5-2/h6-9H,4-5,10H2,1-3H3,(H,21,22,26).
What are the key properties of ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19729612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).