4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide

C29H20BrN3O2S — CID 6128643

IUPAC4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide
SMILESCC1Oc2ccccc2C=C1/C=C(\C#N)c1nc(-c2ccccc2)c(NC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C29H20BrN3O2S/c1-18-22(15-21-9-5-6-10-25(21)35-18)16-23(17-31)28-32-26(19-7-3-2-4-8-19)29(36-28)33-27(34)20-11-13-24(30)14-12-20/h2-16,18H,1H3,(H,33,34)/b23-16+
InChIKeyXDEDFQUIOOKVMN-XQNSMLJCSA-N
MW554.47 g/mol
LogP7.60
Rot. Bonds5

About 4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide

4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide (PubChem CID 6128643) has the molecular formula C29H20BrN3O2S and a molecular weight of 554.47 g/mol. Its IUPAC name is 4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide
PubChem CID6128643
Molecular FormulaC29H20BrN3O2S
Molecular Weight554.47 g/mol
Exact Mass553.05
IUPAC Name4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide
SMILESCC1Oc2ccccc2C=C1/C=C(\C#N)c1nc(-c2ccccc2)c(NC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C29H20BrN3O2S/c1-18-22(15-21-9-5-6-10-25(21)35-18)16-23(17-31)28-32-26(19-7-3-2-4-8-19)29(36-28)33-27(34)20-11-13-24(30)14-12-20/h2-16,18H,1H3,(H,33,34)/b23-16+
InChIKeyXDEDFQUIOOKVMN-XQNSMLJCSA-N
XLogP7.60
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide (CID 6128643) is 4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide is CC1Oc2ccccc2C=C1/C=C(\C#N)c1nc(-c2ccccc2)c(NC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide?
The InChIKey is XDEDFQUIOOKVMN-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H20BrN3O2S/c1-18-22(15-21-9-5-6-10-25(21)35-18)16-23(17-31)28-32-26(19-7-3-2-4-8-19)29(36-28)33-27(34)20-11-13-24(30)14-12-20/h2-16,18H,1H3,(H,33,34)/b23-16+.
What are the key properties of 4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide?
4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide has a molecular weight of 554.47 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(E)-1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 6128643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).