6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole

C10H7ClN4S — CID 169461926

IUPAC6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole
SMILES[N-]=[N+]=NCC=Cc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C10H7ClN4S/c11-10-14-8-4-3-7(6-9(8)16-10)2-1-5-13-15-12/h1-4,6H,5H2
InChIKeySRHJJJGOPXOMML-UHFFFAOYSA-N
MW250.71 g/mol
LogP4.27
Rot. Bonds3

About 6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole

6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole (PubChem CID 169461926) has the molecular formula C10H7ClN4S and a molecular weight of 250.71 g/mol. Its IUPAC name is 6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole
PubChem CID169461926
Molecular FormulaC10H7ClN4S
Molecular Weight250.71 g/mol
Exact Mass250.01
IUPAC Name6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole
SMILES[N-]=[N+]=NCC=Cc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C10H7ClN4S/c11-10-14-8-4-3-7(6-9(8)16-10)2-1-5-13-15-12/h1-4,6H,5H2
InChIKeySRHJJJGOPXOMML-UHFFFAOYSA-N
XLogP4.27
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(3-azidoprop-1-enyl)-4-chlorobenzene
CID 141280694
5-(3-azidoprop-1-enyl)-1-benzofuran
CID 169461862
4-(3-azidoprop-1-enyl)-1-chloro-2-(chloromethyl)benzene
CID 169461583
4-(3-azidoprop-1-enyl)benzene-1,2-diamine
CID 169461436
4-(3-azidoprop-1-enyl)-1,2-dimethylbenzene
CID 150434648
4-(3-azidoprop-1-enyl)-1-chloro-2-methoxybenzene
CID 169461630
5-(3-azidoprop-1-enyl)-2,2-difluoro-1,3-benzodioxole
CID 169462408
tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate
CID 170490662
2-(3-azidoprop-1-enyl)-5-chlorophenol
CID 169461367
5-(3-azidoprop-1-enyl)-1H-indole
CID 169461878
6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole
CID 170485478
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866

Frequently Asked Questions

What is the IUPAC name of 6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole?
The IUPAC name of 6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole (CID 169461926) is 6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole.
What is the SMILES notation for 6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole?
The canonical SMILES for 6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole is [N-]=[N+]=NCC=Cc1ccc2nc(Cl)sc2c1.
What is the InChIKey of 6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole?
The InChIKey is SRHJJJGOPXOMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4S/c11-10-14-8-4-3-7(6-9(8)16-10)2-1-5-13-15-12/h1-4,6H,5H2.
What are the key properties of 6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole?
6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole has a molecular weight of 250.71 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azidoprop-1-enyl)-2-chloro-1,3-benzothiazole is sourced from PubChem (CID 169461926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).