6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole

C12H10ClN3S — CID 14575069

IUPAC6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole
SMILESCc1cn(Cc2nsc3cc(Cl)ccc23)cn1
InChIInChI=1S/C12H10ClN3S/c1-8-5-16(7-14-8)6-11-10-3-2-9(13)4-12(10)17-15-11/h2-5,7H,6H2,1H3
InChIKeyDTXLVGYUUJGAHD-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.50
Rot. Bonds2

About 6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole

6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole (PubChem CID 14575069) has the molecular formula C12H10ClN3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole.

Molecular Properties

Compound Name6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole
PubChem CID14575069
Molecular FormulaC12H10ClN3S
Molecular Weight263.75 g/mol
Exact Mass263.03
IUPAC Name6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole
SMILESCc1cn(Cc2nsc3cc(Cl)ccc23)cn1
InChIInChI=1S/C12H10ClN3S/c1-8-5-16(7-14-8)6-11-10-3-2-9(13)4-12(10)17-15-11/h2-5,7H,6H2,1H3
InChIKeyDTXLVGYUUJGAHD-UHFFFAOYSA-N
XLogP3.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-(imidazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride
CID 22165682
5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole;hydrochloride
CID 22165637
5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole
CID 14575061
2-(3-chlorophenyl)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1,3-oxazole
CID 56759177
3,6-dichloro-1,2-benzothiazole
CID 10560097
N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide
CID 119089088
1-[(2,4-difluorophenyl)methyl]-4-methylimidazole
CID 130254978
6-chloro-3-prop-1-ynyl-1,2-benzothiazole
CID 155424825
2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid
CID 14458622
ethane;1-[(4-methoxyphenyl)methyl]-4-methylimidazole
CID 144619919
1-(4-chloro-2-ethylphenyl)-4-methylimidazole
CID 146396670
2-[(4-methylimidazol-1-yl)methyl]benzonitrile
CID 68674077

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole?
The IUPAC name of 6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole (CID 14575069) is 6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole.
What is the SMILES notation for 6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole?
The canonical SMILES for 6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole is Cc1cn(Cc2nsc3cc(Cl)ccc23)cn1.
What is the InChIKey of 6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole?
The InChIKey is DTXLVGYUUJGAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S/c1-8-5-16(7-14-8)6-11-10-3-2-9(13)4-12(10)17-15-11/h2-5,7H,6H2,1H3.
What are the key properties of 6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole?
6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole has a molecular weight of 263.75 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole is sourced from PubChem (CID 14575069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).