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

C16H19ClN2S — CID 63153110

IUPAC4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
SMILESClCc1csc(CCN2CCCc3ccccc3C2)n1
InChIInChI=1S/C16H19ClN2S/c17-10-15-12-20-16(18-15)7-9-19-8-3-6-13-4-1-2-5-14(13)11-19/h1-2,4-5,12H,3,6-11H2
InChIKeyBVNBRKHVUHOEKQ-UHFFFAOYSA-N
MW306.86 g/mol
LogP3.87
Rot. Bonds4

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

4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole (PubChem CID 63153110) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
PubChem CID63153110
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
SMILESClCc1csc(CCN2CCCc3ccccc3C2)n1
InChIInChI=1S/C16H19ClN2S/c17-10-15-12-20-16(18-15)7-9-19-8-3-6-13-4-1-2-5-14(13)11-19/h1-2,4-5,12H,3,6-11H2
InChIKeyBVNBRKHVUHOEKQ-UHFFFAOYSA-N
XLogP3.87
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole (CID 63153110) is 4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole is ClCc1csc(CCN2CCCc3ccccc3C2)n1.
What is the InChIKey of 4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole?
The InChIKey is BVNBRKHVUHOEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c17-10-15-12-20-16(18-15)7-9-19-8-3-6-13-4-1-2-5-14(13)11-19/h1-2,4-5,12H,3,6-11H2.
What are the key properties of 4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole has a molecular weight of 306.86 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 63153110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).