2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C12H13N3O2S2 — CID 2385843

IUPAC2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C12H13N3O2S2/c1-7-4-3-5-8(2)10(7)13-11-14-15-12(19-11)18-6-9(16)17/h3-5H,6H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyFAGXJGCSEOVNKV-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.08
Rot. Bonds5

About 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 2385843) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID2385843
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C12H13N3O2S2/c1-7-4-3-5-8(2)10(7)13-11-14-15-12(19-11)18-6-9(16)17/h3-5H,6H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyFAGXJGCSEOVNKV-UHFFFAOYSA-N
XLogP3.08
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2,6-difluoro-3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82820270
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2107085
1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2410608
N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4030588
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-(3-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064360
[2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4851478
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064145
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2482860
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 40625938

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 2385843) is 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is Cc1cccc(C)c1Nc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is FAGXJGCSEOVNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-7-4-3-5-8(2)10(7)13-11-14-15-12(19-11)18-6-9(16)17/h3-5H,6H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 295.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2385843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).