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

C11H10BrN3O2S2 — CID 61410338

IUPAC2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCc2cccc(Br)c2)s1
InChIInChI=1S/C11H10BrN3O2S2/c12-8-3-1-2-7(4-8)5-13-10-14-15-11(19-10)18-6-9(16)17/h1-4H,5-6H2,(H,13,14)(H,16,17)
InChIKeyIVKRDXUITCTRJB-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.09
Rot. Bonds6

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

2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61410338) has the molecular formula C11H10BrN3O2S2 and a molecular weight of 360.26 g/mol. Its IUPAC name is 2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61410338
Molecular FormulaC11H10BrN3O2S2
Molecular Weight360.26 g/mol
Exact Mass358.94
IUPAC Name2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCc2cccc(Br)c2)s1
InChIInChI=1S/C11H10BrN3O2S2/c12-8-3-1-2-7(4-8)5-13-10-14-15-11(19-10)18-6-9(16)17/h1-4H,5-6H2,(H,13,14)(H,16,17)
InChIKeyIVKRDXUITCTRJB-UHFFFAOYSA-N
XLogP3.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 4853418
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-[(3-chlorophenyl)methyl]acetamide
CID 7449010
2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61474271
2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 54964542
2-[[5-(3-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064360
2-[[5-[(2,5-dibromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114367954
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7855249
2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064145
5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 154941608
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61410338) is 2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NCc2cccc(Br)c2)s1.
What is the InChIKey of 2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is IVKRDXUITCTRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S2/c12-8-3-1-2-7(4-8)5-13-10-14-15-11(19-10)18-6-9(16)17/h1-4H,5-6H2,(H,13,14)(H,16,17).
What are the key properties of 2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 360.26 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61410338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).