ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C12H11BrN4O3S2 — CID 42993207

IUPACethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cncc(Br)c2)s1
InChIInChI=1S/C12H11BrN4O3S2/c1-2-20-9(18)6-21-12-17-16-11(22-12)15-10(19)7-3-8(13)5-14-4-7/h3-5H,2,6H2,1H3,(H,15,16,19)
InChIKeyQQILNLXSCDDVKV-UHFFFAOYSA-N
MW403.28 g/mol
LogP2.60
Rot. Bonds6

About ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 42993207) has the molecular formula C12H11BrN4O3S2 and a molecular weight of 403.28 g/mol. Its IUPAC name is ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID42993207
Molecular FormulaC12H11BrN4O3S2
Molecular Weight403.28 g/mol
Exact Mass401.95
IUPAC Nameethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cncc(Br)c2)s1
InChIInChI=1S/C12H11BrN4O3S2/c1-2-20-9(18)6-21-12-17-16-11(22-12)15-10(19)7-3-8(13)5-14-4-7/h3-5H,2,6H2,1H3,(H,15,16,19)
InChIKeyQQILNLXSCDDVKV-UHFFFAOYSA-N
XLogP2.60
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 18075092
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656
5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 4842058
ethyl 2-[[5-[[4-(diethylsulfamoyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23820424
ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176156
ethyl 2-[[5-(2,3-dihydro-1-benzofuran-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39119724
ethyl 2-[[5-[(3-phenylmethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770449
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 18561209
ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39122910
ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 124537494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 42993207) is ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2cncc(Br)c2)s1.
What is the InChIKey of ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is QQILNLXSCDDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3S2/c1-2-20-9(18)6-21-12-17-16-11(22-12)15-10(19)7-3-8(13)5-14-4-7/h3-5H,2,6H2,1H3,(H,15,16,19).
What are the key properties of ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 403.28 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 42993207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).