4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid

C10H8N2O3S2 — CID 81309328

IUPAC4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2nncs2)c1
InChIInChI=1S/C10H8N2O3S2/c1-15-6-2-3-7(9(13)14)8(4-6)17-10-12-11-5-16-10/h2-5H,1H3,(H,13,14)
InChIKeyMRVBOTPAGIOKTL-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.40
Rot. Bonds4

About 4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid

4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid (PubChem CID 81309328) has the molecular formula C10H8N2O3S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
PubChem CID81309328
Molecular FormulaC10H8N2O3S2
Molecular Weight268.32 g/mol
Exact Mass268.00
IUPAC Name4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2nncs2)c1
InChIInChI=1S/C10H8N2O3S2/c1-15-6-2-3-7(9(13)14)8(4-6)17-10-12-11-5-16-10/h2-5H,1H3,(H,13,14)
InChIKeyMRVBOTPAGIOKTL-UHFFFAOYSA-N
XLogP2.40
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid
CID 81309694
2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 22915547
5-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 62510829
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
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
4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
CID 107758014
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
CID 81301525

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid (CID 81309328) is 4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid is COc1ccc(C(=O)O)c(Sc2nncs2)c1.
What is the InChIKey of 4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The InChIKey is MRVBOTPAGIOKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S2/c1-15-6-2-3-7(9(13)14)8(4-6)17-10-12-11-5-16-10/h2-5H,1H3,(H,13,14).
What are the key properties of 4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid has a molecular weight of 268.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 81309328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).