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

C8H8N4O2S3 — CID 54964542

IUPAC2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCc2nccs2)s1
InChIInChI=1S/C8H8N4O2S3/c13-6(14)4-16-8-12-11-7(17-8)10-3-5-9-1-2-15-5/h1-2H,3-4H2,(H,10,11)(H,13,14)
InChIKeyDLQXWVXFMUYUFY-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.78
Rot. Bonds6

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

2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 54964542) has the molecular formula C8H8N4O2S3 and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID54964542
Molecular FormulaC8H8N4O2S3
Molecular Weight288.38 g/mol
Exact Mass287.98
IUPAC Name2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCc2nccs2)s1
InChIInChI=1S/C8H8N4O2S3/c13-6(14)4-16-8-12-11-7(17-8)10-3-5-9-1-2-15-5/h1-2H,3-4H2,(H,10,11)(H,13,14)
InChIKeyDLQXWVXFMUYUFY-UHFFFAOYSA-N
XLogP1.78
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064372
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2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61410338
2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 63831920
5-ethyl-N-(1,3-thiazol-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 103933936
2-[[5-(thiophene-3-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285937
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064357
2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
2-[[5-[(2-methyloxolan-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114106555
2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106339455
2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 54964542) is 2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NCc2nccs2)s1.
What is the InChIKey of 2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is DLQXWVXFMUYUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S3/c13-6(14)4-16-8-12-11-7(17-8)10-3-5-9-1-2-15-5/h1-2H,3-4H2,(H,10,11)(H,13,14).
What are the key properties of 2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 288.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 54964542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).