tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C20H21N3O3S2 — CID 7846293

IUPACtert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C20H21N3O3S2/c1-20(2,3)26-17(24)13-27-19-23-22-18(28-19)21-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22)
InChIKeyXEIGMEFTFJBFPG-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7846293) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7846293
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Nametert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C20H21N3O3S2/c1-20(2,3)26-17(24)13-27-19-23-22-18(28-19)21-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22)
InChIKeyXEIGMEFTFJBFPG-UHFFFAOYSA-N
XLogP5.51
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2340264
tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7857462
N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3613069
N-cyclohexyl-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5132751
N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41358771
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55525163
methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate
CID 7999811
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3944918
5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 9220434
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
CID 24576541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7846293) is tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is XEIGMEFTFJBFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-20(2,3)26-17(24)13-27-19-23-22-18(28-19)21-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 415.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7846293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).