2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole

C13H9Cl2NS2 — CID 146181567

IUPAC2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole
SMILESCc1ccc(C)c2sc(-c3cc(Cl)c(Cl)s3)nc12
InChIInChI=1S/C13H9Cl2NS2/c1-6-3-4-7(2)11-10(6)16-13(18-11)9-5-8(14)12(15)17-9/h3-5H,1-2H3
InChIKeyKBEMEZOBOKKKHU-UHFFFAOYSA-N
MW314.26 g/mol
LogP5.95
Rot. Bonds1

About 2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole

2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole (PubChem CID 146181567) has the molecular formula C13H9Cl2NS2 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole
PubChem CID146181567
Molecular FormulaC13H9Cl2NS2
Molecular Weight314.26 g/mol
Exact Mass312.96
IUPAC Name2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole
SMILESCc1ccc(C)c2sc(-c3cc(Cl)c(Cl)s3)nc12
InChIInChI=1S/C13H9Cl2NS2/c1-6-3-4-7(2)11-10(6)16-13(18-11)9-5-8(14)12(15)17-9/h3-5H,1-2H3
InChIKeyKBEMEZOBOKKKHU-UHFFFAOYSA-N
XLogP5.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.26
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole
CID 135196378
2-(4,6-dimethyl-1-benzofuran-2-yl)-4,7-dimethyl-1,3-benzothiazole
CID 135196387
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100933
(4,7-dimethyl-1,3-benzothiazol-2-yl)hydrazine
CID 2049854
2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine
CID 174276665
2-(2-chlorophenoxy)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 17100966
4-iodo-7-methyl-2-phenyl-1,3-benzothiazole
CID 163427383
5-chloro-2,8-dimethylquinoline-4-carbonitrile
CID 82573298
6-chloro-2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941765
N'-(4,7-dimethyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 82191548
2-(7-cyclohexyl-4-methyl-1-benzofuran-2-yl)-4,7-dimethyl-1,3-benzothiazole
CID 174276750
4-chloro-2-(2-chloro-4-methylphenyl)-5-fluoro-8-methylquinazoline
CID 106860924

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole (CID 146181567) is 2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole is Cc1ccc(C)c2sc(-c3cc(Cl)c(Cl)s3)nc12.
What is the InChIKey of 2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole?
The InChIKey is KBEMEZOBOKKKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NS2/c1-6-3-4-7(2)11-10(6)16-13(18-11)9-5-8(14)12(15)17-9/h3-5H,1-2H3.
What are the key properties of 2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole?
2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole has a molecular weight of 314.26 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichlorothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 146181567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).