ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate

C15H13N3O2S3 — CID 18708830

IUPACethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(Sc2nc(-c3ccccc3)cs2)s1
InChIInChI=1S/C15H13N3O2S3/c1-2-20-13(19)8-12-17-18-15(22-12)23-14-16-11(9-21-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeySYJDRKYWGJVLHG-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.92
Rot. Bonds6

About ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 18708830) has the molecular formula C15H13N3O2S3 and a molecular weight of 363.49 g/mol. Its IUPAC name is ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID18708830
Molecular FormulaC15H13N3O2S3
Molecular Weight363.49 g/mol
Exact Mass363.02
IUPAC Nameethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(Sc2nc(-c3ccccc3)cs2)s1
InChIInChI=1S/C15H13N3O2S3/c1-2-20-13(19)8-12-17-18-15(22-12)23-14-16-11(9-21-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeySYJDRKYWGJVLHG-UHFFFAOYSA-N
XLogP3.92
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
CID 18708667
ethyl 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetate
CID 16566879
ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
CID 161224499
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7837155
N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3401404
ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate
CID 665313
ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2574257
ethyl 2-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetate
CID 71580227
diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
CID 134066790
ethyl 2-[2-[2-oxo-3-(4-phenylphenoxy)propyl]-1,3-thiazol-4-yl]acetate
CID 45381899

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate (CID 18708830) is ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(Sc2nc(-c3ccccc3)cs2)s1.
What is the InChIKey of ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is SYJDRKYWGJVLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S3/c1-2-20-13(19)8-12-17-18-15(22-12)23-14-16-11(9-21-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 363.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 18708830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).