2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C13H13N3O2S2 — CID 66407566

IUPAC2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCC2Cc3ccccc32)s1
InChIInChI=1S/C13H13N3O2S2/c17-11(18)7-19-13-16-15-12(20-13)14-6-9-5-8-3-1-2-4-10(8)9/h1-4,9H,5-7H2,(H,14,15)(H,17,18)
InChIKeyFEPRJTMBMJIYQI-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.47
Rot. Bonds6

About 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 66407566) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID66407566
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCC2Cc3ccccc32)s1
InChIInChI=1S/C13H13N3O2S2/c17-11(18)7-19-13-16-15-12(20-13)14-6-9-5-8-3-1-2-4-10(8)9/h1-4,9H,5-7H2,(H,14,15)(H,17,18)
InChIKeyFEPRJTMBMJIYQI-UHFFFAOYSA-N
XLogP2.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 63682703
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CID 60855445
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-1,3-thiazol-2-amine
CID 79399487
2-[[5-[(2-methyloxolan-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114106555
2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064372
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3382956
2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66408874
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5236735
2-[[5-[(2-fluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283777
2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61410338
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
N-(2,3-dihydro-1H-inden-2-yl)-2-[[5-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2823503

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 66407566) is 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NCC2Cc3ccccc32)s1.
What is the InChIKey of 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is FEPRJTMBMJIYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c17-11(18)7-19-13-16-15-12(20-13)14-6-9-5-8-3-1-2-4-10(8)9/h1-4,9H,5-7H2,(H,14,15)(H,17,18).
What are the key properties of 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 307.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 66407566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).