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

C15H12ClN3O2S3 — CID 18708667

IUPACethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(Sc2nc(-c3ccc(Cl)cc3)cs2)s1
InChIInChI=1S/C15H12ClN3O2S3/c1-2-21-13(20)7-12-18-19-15(23-12)24-14-17-11(8-22-14)9-3-5-10(16)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyFGHZDMBOXMWWJG-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.57
Rot. Bonds6

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

ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 18708667) has the molecular formula C15H12ClN3O2S3 and a molecular weight of 397.93 g/mol. Its IUPAC name is ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID18708667
Molecular FormulaC15H12ClN3O2S3
Molecular Weight397.93 g/mol
Exact Mass396.98
IUPAC Nameethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(Sc2nc(-c3ccc(Cl)cc3)cs2)s1
InChIInChI=1S/C15H12ClN3O2S3/c1-2-21-13(20)7-12-18-19-15(23-12)24-14-17-11(8-22-14)9-3-5-10(16)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyFGHZDMBOXMWWJG-UHFFFAOYSA-N
XLogP4.57
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[[4-(4-chlorophenyl)-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-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
CID 18708830
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-propyl-1,3,4-thiadiazole
CID 18708917
ethyl 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetate
CID 16566879
ethyl 2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 58791720
ethyl N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamate
CID 3624682
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate
CID 86718617
4-(4-chlorophenyl)-2-ethylsulfanyl-1,3-thiazole
CID 19194234
ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
CID 67459217
diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
CID 134066790
4-(4-chlorophenyl)-2-(ethoxymethyl)-1,3-thiazole
CID 167790638
4-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 10130961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate (CID 18708667) is ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(Sc2nc(-c3ccc(Cl)cc3)cs2)s1.
What is the InChIKey of ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is FGHZDMBOXMWWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S3/c1-2-21-13(20)7-12-18-19-15(23-12)24-14-17-11(8-22-14)9-3-5-10(16)6-4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 397.93 g/mol, XLogP of 4.57, 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-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 18708667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).