4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde

C14H13ClN2OS — CID 80687709

IUPAC4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCc3ccccc3CC2)nc1Cl
InChIInChI=1S/C14H13ClN2OS/c15-13-12(9-18)19-14(16-13)17-7-5-10-3-1-2-4-11(10)6-8-17/h1-4,9H,5-8H2
InChIKeyXITDKDBIWZHIAC-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.21
Rot. Bonds2

About 4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80687709) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID80687709
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCc3ccccc3CC2)nc1Cl
InChIInChI=1S/C14H13ClN2OS/c15-13-12(9-18)19-14(16-13)17-7-5-10-3-1-2-4-11(10)6-8-17/h1-4,9H,5-8H2
InChIKeyXITDKDBIWZHIAC-UHFFFAOYSA-N
XLogP3.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde (CID 80687709) is 4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N2CCc3ccccc3CC2)nc1Cl.
What is the InChIKey of 4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is XITDKDBIWZHIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c15-13-12(9-18)19-14(16-13)17-7-5-10-3-1-2-4-11(10)6-8-17/h1-4,9H,5-8H2.
What are the key properties of 4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 292.79 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).