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

C9H10N4O2S3 — CID 63831920

IUPAC2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCCc2cscn2)s1
InChIInChI=1S/C9H10N4O2S3/c14-7(15)4-17-9-13-12-8(18-9)10-2-1-6-3-16-5-11-6/h3,5H,1-2,4H2,(H,10,12)(H,14,15)
InChIKeyXLFQIICBSIXNGO-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.83
Rot. Bonds7

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

2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 63831920) has the molecular formula C9H10N4O2S3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID63831920
Molecular FormulaC9H10N4O2S3
Molecular Weight302.41 g/mol
Exact Mass302.00
IUPAC Name2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCCc2cscn2)s1
InChIInChI=1S/C9H10N4O2S3/c14-7(15)4-17-9-13-12-8(18-9)10-2-1-6-3-16-5-11-6/h3,5H,1-2,4H2,(H,10,12)(H,14,15)
InChIKeyXLFQIICBSIXNGO-UHFFFAOYSA-N
XLogP1.83
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 54964542
2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106339455
2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064372
2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 63295889
2-[[5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 62844514
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 25499126
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-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064357
2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114022478
2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61410338

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 63831920) is 2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NCCc2cscn2)s1.
What is the InChIKey of 2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is XLFQIICBSIXNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S3/c14-7(15)4-17-9-13-12-8(18-9)10-2-1-6-3-16-5-11-6/h3,5H,1-2,4H2,(H,10,12)(H,14,15).
What are the key properties of 2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 302.41 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63831920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).