2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole

C17H14ClNS — CID 5131646

IUPAC2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
SMILESCc1cc2nc(C=Cc3ccccc3Cl)sc2cc1C
InChIInChI=1S/C17H14ClNS/c1-11-9-15-16(10-12(11)2)20-17(19-15)8-7-13-5-3-4-6-14(13)18/h3-10H,1-2H3
InChIKeyMWLQQJGIGMKCGJ-UHFFFAOYSA-N
MW299.83 g/mol
LogP5.74
Rot. Bonds2

About 2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole

2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole (PubChem CID 5131646) has the molecular formula C17H14ClNS and a molecular weight of 299.83 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
PubChem CID5131646
Molecular FormulaC17H14ClNS
Molecular Weight299.83 g/mol
Exact Mass299.05
IUPAC Name2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
SMILESCc1cc2nc(C=Cc3ccccc3Cl)sc2cc1C
InChIInChI=1S/C17H14ClNS/c1-11-9-15-16(10-12(11)2)20-17(19-15)8-7-13-5-3-4-6-14(13)18/h3-10H,1-2H3
InChIKeyMWLQQJGIGMKCGJ-UHFFFAOYSA-N
XLogP5.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.83
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,6-dimethyl-2-(2-naphthalen-1-ylethenyl)-1,3-benzothiazole
CID 4031043
2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 6183542
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 3943071
3-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 6251725
5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 6147969
5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole
CID 170682224
(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 41016688
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
5-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 8831196
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline
CID 3999104
2-[(E)-2-(2-chlorophenyl)ethenyl]-5-methylthiophene
CID 134955066
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 4588311

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole (CID 5131646) is 2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole is Cc1cc2nc(C=Cc3ccccc3Cl)sc2cc1C.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The InChIKey is MWLQQJGIGMKCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNS/c1-11-9-15-16(10-12(11)2)20-17(19-15)8-7-13-5-3-4-6-14(13)18/h3-10H,1-2H3.
What are the key properties of 2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole?
2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole has a molecular weight of 299.83 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 5131646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).