ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C14H14BrN3O3S2 — CID 93126141

IUPACethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nnc(NC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C14H14BrN3O3S2/c1-3-21-12(20)8(2)22-14-18-17-13(23-14)16-11(19)9-5-4-6-10(15)7-9/h4-8H,3H2,1-2H3,(H,16,17,19)/t8-/m0/s1
InChIKeySLRODMHQKSQPKB-QMMMGPOBSA-N
MW416.32 g/mol
LogP3.60
Rot. Bonds6

About ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 93126141) has the molecular formula C14H14BrN3O3S2 and a molecular weight of 416.32 g/mol. Its IUPAC name is ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID93126141
Molecular FormulaC14H14BrN3O3S2
Molecular Weight416.32 g/mol
Exact Mass414.97
IUPAC Nameethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nnc(NC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C14H14BrN3O3S2/c1-3-21-12(20)8(2)22-14-18-17-13(23-14)16-11(19)9-5-4-6-10(15)7-9/h4-8H,3H2,1-2H3,(H,16,17,19)/t8-/m0/s1
InChIKeySLRODMHQKSQPKB-QMMMGPOBSA-N
XLogP3.60
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
3-bromo-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23857070
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 29270607
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23880160
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 3170095
3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832936
3-bromo-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5165487
ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7096099
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 93126141) is ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CCOC(=O)[C@H](C)Sc1nnc(NC(=O)c2cccc(Br)c2)s1.
What is the InChIKey of ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is SLRODMHQKSQPKB-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14BrN3O3S2/c1-3-21-12(20)8(2)22-14-18-17-13(23-14)16-11(19)9-5-4-6-10(15)7-9/h4-8H,3H2,1-2H3,(H,16,17,19)/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 416.32 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 93126141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).