ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C16H14BrN3O4S — CID 2111128

IUPACethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1Cc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C16H14BrN3O4S/c1-2-23-15(22)7-14-20(13(21)9-25-14)8-12-18-19-16(24-12)10-5-3-4-6-11(10)17/h3-7H,2,8-9H2,1H3/b14-7-
InChIKeyRPGWLJKDFGRKMQ-AUWJEWJLSA-N
MW424.28 g/mol
LogP2.98
Rot. Bonds5

About ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2111128) has the molecular formula C16H14BrN3O4S and a molecular weight of 424.28 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2111128
Molecular FormulaC16H14BrN3O4S
Molecular Weight424.28 g/mol
Exact Mass422.99
IUPAC Nameethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1Cc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C16H14BrN3O4S/c1-2-23-15(22)7-14-20(13(21)9-25-14)8-12-18-19-16(24-12)10-5-3-4-6-11(10)17/h3-7H,2,8-9H2,1H3/b14-7-
InChIKeyRPGWLJKDFGRKMQ-AUWJEWJLSA-N
XLogP2.98
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2111128) is ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1Cc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is RPGWLJKDFGRKMQ-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H14BrN3O4S/c1-2-23-15(22)7-14-20(13(21)9-25-14)8-12-18-19-16(24-12)10-5-3-4-6-11(10)17/h3-7H,2,8-9H2,1H3/b14-7-.
What are the key properties of ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 424.28 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2111128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).