6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole

C14H9Cl2NS — CID 79528975

IUPAC6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole
SMILESClc1ccc2nc(C(Cl)c3ccccc3)sc2c1
InChIInChI=1S/C14H9Cl2NS/c15-10-6-7-11-12(8-10)18-14(17-11)13(16)9-4-2-1-3-5-9/h1-8,13H
InChIKeyYJRLTILMJFGWRT-UHFFFAOYSA-N
MW294.21 g/mol
LogP5.28
Rot. Bonds2

About 6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole

6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole (PubChem CID 79528975) has the molecular formula C14H9Cl2NS and a molecular weight of 294.21 g/mol. Its IUPAC name is 6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole
PubChem CID79528975
Molecular FormulaC14H9Cl2NS
Molecular Weight294.21 g/mol
Exact Mass292.98
IUPAC Name6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole
SMILESClc1ccc2nc(C(Cl)c3ccccc3)sc2c1
InChIInChI=1S/C14H9Cl2NS/c15-10-6-7-11-12(8-10)18-14(17-11)13(16)9-4-2-1-3-5-9/h1-8,13H
InChIKeyYJRLTILMJFGWRT-UHFFFAOYSA-N
XLogP5.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.21
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole
CID 79142998
6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine
CID 114917838
3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
(2R)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 29048022
(6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine
CID 79528629
N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79873391
6-chloro-2-iodo-1,3-benzothiazole
CID 18967167
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
4-chloro-2-[chloro(phenyl)methyl]benzaldehyde
CID 86628629
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 169288590

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole (CID 79528975) is 6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole is Clc1ccc2nc(C(Cl)c3ccccc3)sc2c1.
What is the InChIKey of 6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole?
The InChIKey is YJRLTILMJFGWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NS/c15-10-6-7-11-12(8-10)18-14(17-11)13(16)9-4-2-1-3-5-9/h1-8,13H.
What are the key properties of 6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole?
6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole has a molecular weight of 294.21 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 79528975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).