methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate

C12H13N3O2S2 — CID 75458742

IUPACmethyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate
SMILESCOC(=O)C(Sc1nnc(N)s1)c1ccccc1C
InChIInChI=1S/C12H13N3O2S2/c1-7-5-3-4-6-8(7)9(10(16)17-2)18-12-15-14-11(13)19-12/h3-6,9H,1-2H3,(H2,13,14)
InChIKeyRBCQRARZLVMUHE-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate

methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate (PubChem CID 75458742) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate
PubChem CID75458742
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Namemethyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate
SMILESCOC(=O)C(Sc1nnc(N)s1)c1ccccc1C
InChIInChI=1S/C12H13N3O2S2/c1-7-5-3-4-6-8(7)9(10(16)17-2)18-12-15-14-11(13)19-12/h3-6,9H,1-2H3,(H2,13,14)
InChIKeyRBCQRARZLVMUHE-UHFFFAOYSA-N
XLogP2.44
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-chlorophenyl)-N-phenylacetamide
CID 141362946
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]acetamide
CID 46990636
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,2-diphenylacetamide
CID 24557252
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2427044
ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate
CID 7245320
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 41168281
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2084302
methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 7321600
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 51480183
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 124846788

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate?
The IUPAC name of methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate (CID 75458742) is methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate.
What is the SMILES notation for methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate?
The canonical SMILES for methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate is COC(=O)C(Sc1nnc(N)s1)c1ccccc1C.
What is the InChIKey of methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate?
The InChIKey is RBCQRARZLVMUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-7-5-3-4-6-8(7)9(10(16)17-2)18-12-15-14-11(13)19-12/h3-6,9H,1-2H3,(H2,13,14).
What are the key properties of methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate?
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate has a molecular weight of 295.39 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(2-methylphenyl)acetate is sourced from PubChem (CID 75458742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).