3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid

C12H12N4O3S2 — CID 3163278

IUPAC3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(N)s1
InChIInChI=1S/C12H12N4O3S2/c1-6-2-3-7(10(18)19)4-8(6)14-9(17)5-20-12-16-15-11(13)21-12/h2-4H,5H2,1H3,(H2,13,15)(H,14,17)(H,18,19)
InChIKeyQKTVWOHFOONNEB-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.86
Rot. Bonds5

About 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid

3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid (PubChem CID 3163278) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid
PubChem CID3163278
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(N)s1
InChIInChI=1S/C12H12N4O3S2/c1-6-2-3-7(10(18)19)4-8(6)14-9(17)5-20-12-16-15-11(13)21-12/h2-4H,5H2,1H3,(H2,13,15)(H,14,17)(H,18,19)
InChIKeyQKTVWOHFOONNEB-UHFFFAOYSA-N
XLogP1.86
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid (CID 3163278) is 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(N)s1.
What is the InChIKey of 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid?
The InChIKey is QKTVWOHFOONNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-6-2-3-7(10(18)19)4-8(6)14-9(17)5-20-12-16-15-11(13)21-12/h2-4H,5H2,1H3,(H2,13,15)(H,14,17)(H,18,19).
What are the key properties of 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid?
3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid has a molecular weight of 324.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 3163278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).