2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole

C15H14ClNOS — CID 66458933

IUPAC2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole
SMILESClC(CCc1ccco1)Cc1nc2ccccc2s1
InChIInChI=1S/C15H14ClNOS/c16-11(7-8-12-4-3-9-18-12)10-15-17-13-5-1-2-6-14(13)19-15/h1-6,9,11H,7-8,10H2
InChIKeyARAYZPWAOCPSER-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.67
Rot. Bonds5

About 2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole

2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole (PubChem CID 66458933) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole
PubChem CID66458933
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole
SMILESClC(CCc1ccco1)Cc1nc2ccccc2s1
InChIInChI=1S/C15H14ClNOS/c16-11(7-8-12-4-3-9-18-12)10-15-17-13-5-1-2-6-14(13)19-15/h1-6,9,11H,7-8,10H2
InChIKeyARAYZPWAOCPSER-UHFFFAOYSA-N
XLogP4.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
N-(1,3-benzothiazol-2-ylmethyl)-1-(furan-2-yl)methanamine
CID 28665164
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 112761133
N-(1,3-benzothiazol-2-ylmethyl)-N-(furan-2-ylmethyl)benzenesulfonamide
CID 22110909
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360405
2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973
2-[4-(4-bromophenyl)-3-chlorobutyl]furan
CID 63519888
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole (CID 66458933) is 2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole is ClC(CCc1ccco1)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole?
The InChIKey is ARAYZPWAOCPSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c16-11(7-8-12-4-3-9-18-12)10-15-17-13-5-1-2-6-14(13)19-15/h1-6,9,11H,7-8,10H2.
What are the key properties of 2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole?
2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole has a molecular weight of 291.80 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(furan-2-yl)butyl]-1,3-benzothiazole is sourced from PubChem (CID 66458933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).