ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate

C15H13N3O2S2 — CID 2739456

IUPACethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2ccc(-c3csnn3)cc2)n1
InChIInChI=1S/C15H13N3O2S2/c1-2-20-15(19)13-8-21-14(16-13)7-10-3-5-11(6-4-10)12-9-22-18-17-12/h3-6,8-9H,2,7H2,1H3
InChIKeyAKAJVHNWNFYZPI-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.43
Rot. Bonds5

About ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 2739456) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID2739456
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Nameethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2ccc(-c3csnn3)cc2)n1
InChIInChI=1S/C15H13N3O2S2/c1-2-20-15(19)13-8-21-14(16-13)7-10-3-5-11(6-4-10)12-9-22-18-17-12/h3-6,8-9H,2,7H2,1H3
InChIKeyAKAJVHNWNFYZPI-UHFFFAOYSA-N
XLogP3.43
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate
CID 2737174
Ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 2763627
US10626095, Example 989
CID 122476431
Ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 2744219
Ethyl 2-(2-fluorophenyl)thiazole-4-carboxylate
CID 2995947
Ethyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 10036966
Ethyl 2-(4-ethylphenyl)thiazole-4-carboxylate
CID 53407520
Methyl 2-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 70700711
2-(4-Methylphenyl)-1,3-thiazole-4-carboxylate
CID 6933854
Ethyl 2-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxylate
CID 2739347
Ethyl 2-(4-(trifluoromethyl)phenyl)thiazole-4-carboxylate
CID 2737237
Methyl 2-(4-(trifluoromethyl)phenyl)thiazole-4-carboxylate
CID 115422178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 2739456) is ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cc2ccc(-c3csnn3)cc2)n1.
What is the InChIKey of ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is AKAJVHNWNFYZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-2-20-15(19)13-8-21-14(16-13)7-10-3-5-11(6-4-10)12-9-22-18-17-12/h3-6,8-9H,2,7H2,1H3.
What are the key properties of ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2739456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).