5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole

C12H14ClNS — CID 67977252

IUPAC5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole
SMILESC=CCCCN1CSc2ccc(Cl)cc21
InChIInChI=1S/C12H14ClNS/c1-2-3-4-7-14-9-15-12-6-5-10(13)8-11(12)14/h2,5-6,8H,1,3-4,7,9H2
InChIKeyLVYYSVNOJAMYRJ-UHFFFAOYSA-N
MW239.77 g/mol
LogP4.18
Rot. Bonds4

About 5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole

5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole (PubChem CID 67977252) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole
PubChem CID67977252
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole
SMILESC=CCCCN1CSc2ccc(Cl)cc21
InChIInChI=1S/C12H14ClNS/c1-2-3-4-7-14-9-15-12-6-5-10(13)8-11(12)14/h2,5-6,8H,1,3-4,7,9H2
InChIKeyLVYYSVNOJAMYRJ-UHFFFAOYSA-N
XLogP4.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole?
The IUPAC name of 5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole (CID 67977252) is 5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole?
The canonical SMILES for 5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole is C=CCCCN1CSc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole?
The InChIKey is LVYYSVNOJAMYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-2-3-4-7-14-9-15-12-6-5-10(13)8-11(12)14/h2,5-6,8H,1,3-4,7,9H2.
What are the key properties of 5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole?
5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole has a molecular weight of 239.77 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-pent-4-enyl-2H-1,3-benzothiazole is sourced from PubChem (CID 67977252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).