5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile

C22H18BrN3S2 — CID 143724156

IUPAC5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile
SMILESCc1nc(C)c(-c2ccc(Br)cc2)s1.Cc1ncc(-c2cccc(C#N)c2)s1
InChIInChI=1S/C11H10BrNS.C11H8N2S/c1-7-11(14-8(2)13-7)9-3-5-10(12)6-4-9;1-8-13-7-11(14-8)10-4-2-3-9(5-10)6-12/h3-6H,1-2H3;2-5,7H,1H3
InChIKeyHVNPLHMGXFFRAM-UHFFFAOYSA-N
MW468.45 g/mol
LogP7.18
Rot. Bonds2

About 5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile

5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile (PubChem CID 143724156) has the molecular formula C22H18BrN3S2 and a molecular weight of 468.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile
PubChem CID143724156
Molecular FormulaC22H18BrN3S2
Molecular Weight468.45 g/mol
Exact Mass467.01
IUPAC Name5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile
SMILESCc1nc(C)c(-c2ccc(Br)cc2)s1.Cc1ncc(-c2cccc(C#N)c2)s1
InChIInChI=1S/C11H10BrNS.C11H8N2S/c1-7-11(14-8(2)13-7)9-3-5-10(12)6-4-9;1-8-13-7-11(14-8)10-4-2-3-9(5-10)6-12/h3-6H,1-2H3;2-5,7H,1H3
InChIKeyHVNPLHMGXFFRAM-UHFFFAOYSA-N
XLogP7.18
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-amino-1,3-thiazol-5-yl)benzonitrile
CID 61025504
3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
CID 132540534
N-(4-bromophenyl)-4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 22282475
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile
CID 116812492
2,4-dimethyl-5-phenyl-1,3-thiazole;fluoroform
CID 159404933
ethane;2-methyl-5-(4-methylphenyl)-1,3-thiazole
CID 143737006
3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile
CID 18621652
5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole
CID 67394717
3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 21010497
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide
CID 9094383
3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 28871798

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile?
The IUPAC name of 5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile (CID 143724156) is 5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile.
What is the SMILES notation for 5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile?
The canonical SMILES for 5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile is Cc1nc(C)c(-c2ccc(Br)cc2)s1.Cc1ncc(-c2cccc(C#N)c2)s1.
What is the InChIKey of 5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile?
The InChIKey is HVNPLHMGXFFRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNS.C11H8N2S/c1-7-11(14-8(2)13-7)9-3-5-10(12)6-4-9;1-8-13-7-11(14-8)10-4-2-3-9(5-10)6-12/h3-6H,1-2H3;2-5,7H,1H3.
What are the key properties of 5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile?
5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile has a molecular weight of 468.45 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile is sourced from PubChem (CID 143724156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).