6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole

C22H14ClNS — CID 150659069

IUPAC6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole
SMILESClCc1c2ccccc2c(-c2ccc3ncsc3c2)c2ccccc12
InChIInChI=1S/C22H14ClNS/c23-12-19-15-5-1-3-7-17(15)22(18-8-4-2-6-16(18)19)14-9-10-20-21(11-14)25-13-24-20/h1-11,13H,12H2
InChIKeyJDMFNDXMLWPWOF-UHFFFAOYSA-N
MW359.88 g/mol
LogP7.01
Rot. Bonds2

About 6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole

6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole (PubChem CID 150659069) has the molecular formula C22H14ClNS and a molecular weight of 359.88 g/mol. Its IUPAC name is 6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole
PubChem CID150659069
Molecular FormulaC22H14ClNS
Molecular Weight359.88 g/mol
Exact Mass359.05
IUPAC Name6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole
SMILESClCc1c2ccccc2c(-c2ccc3ncsc3c2)c2ccccc12
InChIInChI=1S/C22H14ClNS/c23-12-19-15-5-1-3-7-17(15)22(18-8-4-2-6-16(18)19)14-9-10-20-21(11-14)25-13-24-20/h1-11,13H,12H2
InChIKeyJDMFNDXMLWPWOF-UHFFFAOYSA-N
XLogP7.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.88
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-fluoranthen-3-yl-1,3-benzothiazole
CID 121287541
6-(3-chlorophenyl)-1,3-benzothiazole
CID 166918051
6-(1H-pyrrol-2-yl)-1,3-benzothiazole
CID 67416063
6-(4-chlorobut-1-enyl)-1,3-benzothiazole
CID 170499284
6-(4-methoxyphenyl)-1,3-benzothiazole
CID 91124365
1,3-benzothiazole;trihydrochloride
CID 162189976
octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;zinc
CID 66588590
azane;1,3-benzothiazole
CID 68815700
6-[2-(4-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole
CID 90094461
6-bromo-1,3-benzothiazole;hydrazine
CID 174420817
2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 122688539

Frequently Asked Questions

What is the IUPAC name of 6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole?
The IUPAC name of 6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole (CID 150659069) is 6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole is ClCc1c2ccccc2c(-c2ccc3ncsc3c2)c2ccccc12.
What is the InChIKey of 6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole?
The InChIKey is JDMFNDXMLWPWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNS/c23-12-19-15-5-1-3-7-17(15)22(18-8-4-2-6-16(18)19)14-9-10-20-21(11-14)25-13-24-20/h1-11,13H,12H2.
What are the key properties of 6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole?
6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole has a molecular weight of 359.88 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(chloromethyl)anthracen-9-yl]-1,3-benzothiazole is sourced from PubChem (CID 150659069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).