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

C13H15N3O3S2 — CID 106794286

IUPAC4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CSc2nnc(N(C)C)s2)ccc1C(=O)O
InChIInChI=1S/C13H15N3O3S2/c1-16(2)12-14-15-13(21-12)20-7-8-4-5-9(11(17)18)10(6-8)19-3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyQQSJTIYHEMEUPI-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.60
Rot. Bonds6

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

4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid (PubChem CID 106794286) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid
PubChem CID106794286
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CSc2nnc(N(C)C)s2)ccc1C(=O)O
InChIInChI=1S/C13H15N3O3S2/c1-16(2)12-14-15-13(21-12)20-7-8-4-5-9(11(17)18)10(6-8)19-3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyQQSJTIYHEMEUPI-UHFFFAOYSA-N
XLogP2.60
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid
CID 81309694
5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 64611286
2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106926159
5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 63739211
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794290
4-ethyl-2-methoxybenzoic acid
CID 18687349
3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 63737154
4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 106794296
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid (CID 106794286) is 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid is COc1cc(CSc2nnc(N(C)C)s2)ccc1C(=O)O.
What is the InChIKey of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid?
The InChIKey is QQSJTIYHEMEUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-16(2)12-14-15-13(21-12)20-7-8-4-5-9(11(17)18)10(6-8)19-3/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid?
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid has a molecular weight of 325.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 106794286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).