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

C9H11N5O2S2 — CID 63295889

IUPAC2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCn1ccnc1CNc1nnc(SCC(=O)O)s1
InChIInChI=1S/C9H11N5O2S2/c1-14-3-2-10-6(14)4-11-8-12-13-9(18-8)17-5-7(15)16/h2-3H,4-5H2,1H3,(H,11,12)(H,15,16)
InChIKeyHUZGKFYCWBBPSZ-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.06
Rot. Bonds6

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

2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 63295889) has the molecular formula C9H11N5O2S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID63295889
Molecular FormulaC9H11N5O2S2
Molecular Weight285.35 g/mol
Exact Mass285.04
IUPAC Name2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCn1ccnc1CNc1nnc(SCC(=O)O)s1
InChIInChI=1S/C9H11N5O2S2/c1-14-3-2-10-6(14)4-11-8-12-13-9(18-8)17-5-7(15)16/h2-3H,4-5H2,1H3,(H,11,12)(H,15,16)
InChIKeyHUZGKFYCWBBPSZ-UHFFFAOYSA-N
XLogP1.06
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(1-methylimidazol-2-yl)methylamino]-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-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064372
2-[[5-[(1-amino-1-oxopropan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43545691
2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 52662332
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
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114022478
2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 60855445
2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 83017713
5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 64630500

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 63295889) is 2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is Cn1ccnc1CNc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is HUZGKFYCWBBPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S2/c1-14-3-2-10-6(14)4-11-8-12-13-9(18-8)17-5-7(15)16/h2-3H,4-5H2,1H3,(H,11,12)(H,15,16).
What are the key properties of 2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 285.35 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63295889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).