N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide

C20H15Br2N5O2S — CID 10962636

IUPACN-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1c1ccc(Br)cc1
InChIInChI=1S/C20H15Br2N5O2S/c21-15-5-1-13(2-6-15)9-17-19(29)27(25-18(28)10-26-12-23-11-24-26)20(30-17)14-3-7-16(22)8-4-14/h1-9,11-12,20H,10H2,(H,25,28)/b17-9-
InChIKeyRPLOLDAOAZLCFO-MFOYZWKCSA-N
MW549.25 g/mol
LogP4.15
Rot. Bonds5

About N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide

N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 10962636) has the molecular formula C20H15Br2N5O2S and a molecular weight of 549.25 g/mol. Its IUPAC name is N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID10962636
Molecular FormulaC20H15Br2N5O2S
Molecular Weight549.25 g/mol
Exact Mass546.93
IUPAC NameN-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1c1ccc(Br)cc1
InChIInChI=1S/C20H15Br2N5O2S/c21-15-5-1-13(2-6-15)9-17-19(29)27(25-18(28)10-26-12-23-11-24-26)20(30-17)14-3-7-16(22)8-4-14/h1-9,11-12,20H,10H2,(H,25,28)/b17-9-
InChIKeyRPLOLDAOAZLCFO-MFOYZWKCSA-N
XLogP4.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.25
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide (CID 10962636) is N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1c1ccc(Br)cc1.
What is the InChIKey of N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is RPLOLDAOAZLCFO-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H15Br2N5O2S/c21-15-5-1-13(2-6-15)9-17-19(29)27(25-18(28)10-26-12-23-11-24-26)20(30-17)14-3-7-16(22)8-4-14/h1-9,11-12,20H,10H2,(H,25,28)/b17-9-.
What are the key properties of N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 549.25 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-2-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 10962636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).