ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate

C13H15ClN4O4S — CID 1017208

IUPACethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nnnn1-c1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C13H15ClN4O4S/c1-4-22-12(19)7-23-13-15-16-17-18(13)9-6-10(20-2)8(14)5-11(9)21-3/h5-6H,4,7H2,1-3H3
InChIKeyWCKWPAUKQZTVJV-UHFFFAOYSA-N
MW358.81 g/mol
LogP1.99
Rot. Bonds7

About ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate

ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 1017208) has the molecular formula C13H15ClN4O4S and a molecular weight of 358.81 g/mol. Its IUPAC name is ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID1017208
Molecular FormulaC13H15ClN4O4S
Molecular Weight358.81 g/mol
Exact Mass358.05
IUPAC Nameethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nnnn1-c1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C13H15ClN4O4S/c1-4-22-12(19)7-23-13-15-16-17-18(13)9-6-10(20-2)8(14)5-11(9)21-3/h5-6H,4,7H2,1-3H3
InChIKeyWCKWPAUKQZTVJV-UHFFFAOYSA-N
XLogP1.99
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(2,5-Dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 858302
[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetic acid ethyl ester
CID 649339
1-(4-Chloro-2,5-dimethoxyphenyl)-5-methylsulfanyltetrazole
CID 1079816
1-({[1-(4-chloro-2,5-dimethoxyphenyl)-1H-tetrazol-5-yl]thio}acetyl)-4-(4-fluorophenyl)piperazine
CID 1263508
Cambridge id 7207102
CID 2930338
2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 1017213
N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 36636162
ethyl 2-{[1-(2,4-dichloro-5-methoxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]sulfanyl}acetate
CID 1484213
2-{[1-(4-chloro-2,5-dimethoxyphenyl)-1H-tetrazol-5-yl]thio}-N-(2,3-dichlorophenyl)acetamide
CID 2209011
1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1H-tetrazole
CID 1252820
(2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2301942
(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2301943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate (CID 1017208) is ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate is CCOC(=O)CSc1nnnn1-c1cc(OC)c(Cl)cc1OC.
What is the InChIKey of ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is WCKWPAUKQZTVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O4S/c1-4-22-12(19)7-23-13-15-16-17-18(13)9-6-10(20-2)8(14)5-11(9)21-3/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate?
ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 358.81 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 1017208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).