N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide

C21H14BrN3OS — CID 571270

IUPACN-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide
SMILESO=C(/N=c1\snc(-c2ccccc2)n1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H14BrN3OS/c22-17-11-13-18(14-12-17)25-19(15-7-3-1-4-8-15)24-27-21(25)23-20(26)16-9-5-2-6-10-16/h1-14H/b23-21-
InChIKeyNIDKEMKZRUPSTD-LNVKXUELSA-N
MW436.33 g/mol
LogP5.10
Rot. Bonds3

About N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide

N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide (PubChem CID 571270) has the molecular formula C21H14BrN3OS and a molecular weight of 436.33 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide
PubChem CID571270
Molecular FormulaC21H14BrN3OS
Molecular Weight436.33 g/mol
Exact Mass435.00
IUPAC NameN-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide
SMILESO=C(/N=c1\snc(-c2ccccc2)n1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H14BrN3OS/c22-17-11-13-18(14-12-17)25-19(15-7-3-1-4-8-15)24-27-21(25)23-20(26)16-9-5-2-6-10-16/h1-14H/b23-21-
InChIKeyNIDKEMKZRUPSTD-LNVKXUELSA-N
XLogP5.10
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.33
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-bromophenyl)-3-(2-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide
CID 2131757
5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate
CID 3115026
1-(4-bromophenyl)-2,4,5-triphenylimidazole
CID 71122850
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
CID 4549044
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043399
methyl 3-(4-bromophenyl)-2-(4-methylphenyl)-5-phenylimidazole-4-carboxylate
CID 102223701
1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde
CID 4772525
2,3-bis(4-bromophenyl)quinazolin-4-one
CID 3707353
N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
CID 44789503
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3485482
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cinnamylideneamino)acetamide
CID 3843971

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide (CID 571270) is N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide is O=C(/N=c1\snc(-c2ccccc2)n1-c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide?
The InChIKey is NIDKEMKZRUPSTD-LNVKXUELSA-N. The full InChI is InChI=1S/C21H14BrN3OS/c22-17-11-13-18(14-12-17)25-19(15-7-3-1-4-8-15)24-27-21(25)23-20(26)16-9-5-2-6-10-16/h1-14H/b23-21-.
What are the key properties of N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide?
N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide has a molecular weight of 436.33 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]benzamide is sourced from PubChem (CID 571270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).