3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one

C17H13BrN2O2S — CID 135715288

IUPAC3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one
SMILESO=c1sc(/C=N/c2ccc(Br)cc2)c(O)n1Cc1ccccc1
InChIInChI=1S/C17H13BrN2O2S/c18-13-6-8-14(9-7-13)19-10-15-16(21)20(17(22)23-15)11-12-4-2-1-3-5-12/h1-10,21H,11H2/b19-10+
InChIKeyPELSFLCFCKDWHT-VXLYETTFSA-N
MW389.27 g/mol
LogP4.18
Rot. Bonds4

About 3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one

3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 135715288) has the molecular formula C17H13BrN2O2S and a molecular weight of 389.27 g/mol. Its IUPAC name is 3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one
PubChem CID135715288
Molecular FormulaC17H13BrN2O2S
Molecular Weight389.27 g/mol
Exact Mass387.99
IUPAC Name3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one
SMILESO=c1sc(/C=N/c2ccc(Br)cc2)c(O)n1Cc1ccccc1
InChIInChI=1S/C17H13BrN2O2S/c18-13-6-8-14(9-7-13)19-10-15-16(21)20(17(22)23-15)11-12-4-2-1-3-5-12/h1-10,21H,11H2/b19-10+
InChIKeyPELSFLCFCKDWHT-VXLYETTFSA-N
XLogP4.18
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one?
The IUPAC name of 3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one (CID 135715288) is 3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one.
What is the SMILES notation for 3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one?
The canonical SMILES for 3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one is O=c1sc(/C=N/c2ccc(Br)cc2)c(O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one?
The InChIKey is PELSFLCFCKDWHT-VXLYETTFSA-N. The full InChI is InChI=1S/C17H13BrN2O2S/c18-13-6-8-14(9-7-13)19-10-15-16(21)20(17(22)23-15)11-12-4-2-1-3-5-12/h1-10,21H,11H2/b19-10+.
What are the key properties of 3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one?
3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 389.27 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(4-bromophenyl)iminomethyl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 135715288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).