2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid

C12H13N3O3S2 — CID 81309694

IUPAC2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2nnc(N(C)C)s2)c1
InChIInChI=1S/C12H13N3O3S2/c1-15(2)11-13-14-12(20-11)19-9-6-7(18-3)4-5-8(9)10(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeySGCAEWTYLLEJMR-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.46
Rot. Bonds5

About 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid

2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid (PubChem CID 81309694) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid
PubChem CID81309694
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2nnc(N(C)C)s2)c1
InChIInChI=1S/C12H13N3O3S2/c1-15(2)11-13-14-12(20-11)19-9-6-7(18-3)4-5-8(9)10(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeySGCAEWTYLLEJMR-UHFFFAOYSA-N
XLogP2.46
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 81309328
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid
CID 106794286
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid
CID 104500013
4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid
CID 81309184
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-2-carboxylic acid
CID 63736937
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid
CID 81309407
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
CID 107772025
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-methylpyrimidine-4-carboxylic acid
CID 107555246

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid?
The IUPAC name of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid (CID 81309694) is 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid?
The canonical SMILES for 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Sc2nnc(N(C)C)s2)c1.
What is the InChIKey of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid?
The InChIKey is SGCAEWTYLLEJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-15(2)11-13-14-12(20-11)19-9-6-7(18-3)4-5-8(9)10(16)17/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid?
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid has a molecular weight of 311.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid is sourced from PubChem (CID 81309694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).