[2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate

C15H15BrN2O3S — CID 17035238

IUPAC[2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate
SMILESCCC(=O)Oc1cs/c(=N\c2ccccc2Br)n1C(=O)CC
InChIInChI=1S/C15H15BrN2O3S/c1-3-12(19)18-13(21-14(20)4-2)9-22-15(18)17-11-8-6-5-7-10(11)16/h5-9H,3-4H2,1-2H3/b17-15-
InChIKeyJATRGQGZIBNPAQ-ICFOKQHNSA-N
MW383.27 g/mol
LogP3.91
Rot. Bonds4

About [2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate

[2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate (PubChem CID 17035238) has the molecular formula C15H15BrN2O3S and a molecular weight of 383.27 g/mol. Its IUPAC name is [2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate.

Molecular Properties

Compound Name[2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate
PubChem CID17035238
Molecular FormulaC15H15BrN2O3S
Molecular Weight383.27 g/mol
Exact Mass382.00
IUPAC Name[2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate
SMILESCCC(=O)Oc1cs/c(=N\c2ccccc2Br)n1C(=O)CC
InChIInChI=1S/C15H15BrN2O3S/c1-3-12(19)18-13(21-14(20)4-2)9-22-15(18)17-11-8-6-5-7-10(11)16/h5-9H,3-4H2,1-2H3/b17-15-
InChIKeyJATRGQGZIBNPAQ-ICFOKQHNSA-N
XLogP3.91
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate?
The IUPAC name of [2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate (CID 17035238) is [2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate.
What is the SMILES notation for [2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate?
The canonical SMILES for [2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate is CCC(=O)Oc1cs/c(=N\c2ccccc2Br)n1C(=O)CC.
What is the InChIKey of [2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate?
The InChIKey is JATRGQGZIBNPAQ-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H15BrN2O3S/c1-3-12(19)18-13(21-14(20)4-2)9-22-15(18)17-11-8-6-5-7-10(11)16/h5-9H,3-4H2,1-2H3/b17-15-.
What are the key properties of [2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate?
[2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate has a molecular weight of 383.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromophenyl)imino-3-propanoyl-1,3-thiazol-4-yl] propanoate is sourced from PubChem (CID 17035238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).