5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole

C16H16ClN3S — CID 63152931

IUPAC5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole
SMILESClCc1c(N2CCCc3ccccc3C2)nc2sccn12
InChIInChI=1S/C16H16ClN3S/c17-10-14-15(18-16-20(14)8-9-21-16)19-7-3-6-12-4-1-2-5-13(12)11-19/h1-2,4-5,8-9H,3,6-7,10-11H2
InChIKeyNWBCEHKUOCFPKS-UHFFFAOYSA-N
MW317.85 g/mol
LogP4.09
Rot. Bonds2

About 5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole

5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole (PubChem CID 63152931) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole
PubChem CID63152931
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole
SMILESClCc1c(N2CCCc3ccccc3C2)nc2sccn12
InChIInChI=1S/C16H16ClN3S/c17-10-14-15(18-16-20(14)8-9-21-16)19-7-3-6-12-4-1-2-5-13(12)11-19/h1-2,4-5,8-9H,3,6-7,10-11H2
InChIKeyNWBCEHKUOCFPKS-UHFFFAOYSA-N
XLogP4.09
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole (CID 63152931) is 5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole is ClCc1c(N2CCCc3ccccc3C2)nc2sccn12.
What is the InChIKey of 5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is NWBCEHKUOCFPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c17-10-14-15(18-16-20(14)8-9-21-16)19-7-3-6-12-4-1-2-5-13(12)11-19/h1-2,4-5,8-9H,3,6-7,10-11H2.
What are the key properties of 5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole?
5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole has a molecular weight of 317.85 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 63152931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).