4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde

C13H10ClNO3S2 — CID 115280332

IUPAC4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Sc2ccc3c(c2)OCCCO3)nc1Cl
InChIInChI=1S/C13H10ClNO3S2/c14-12-11(7-16)20-13(15-12)19-8-2-3-9-10(6-8)18-5-1-4-17-9/h2-3,6-7H,1,4-5H2
InChIKeyZTPKXYXAUUQWEB-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.92
Rot. Bonds3

About 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 115280332) has the molecular formula C13H10ClNO3S2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
PubChem CID115280332
Molecular FormulaC13H10ClNO3S2
Molecular Weight327.81 g/mol
Exact Mass326.98
IUPAC Name4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Sc2ccc3c(c2)OCCCO3)nc1Cl
InChIInChI=1S/C13H10ClNO3S2/c14-12-11(7-16)20-13(15-12)19-8-2-3-9-10(6-8)18-5-1-4-17-9/h2-3,6-7H,1,4-5H2
InChIKeyZTPKXYXAUUQWEB-UHFFFAOYSA-N
XLogP3.92
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde (CID 115280332) is 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(Sc2ccc3c(c2)OCCCO3)nc1Cl.
What is the InChIKey of 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZTPKXYXAUUQWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S2/c14-12-11(7-16)20-13(15-12)19-8-2-3-9-10(6-8)18-5-1-4-17-9/h2-3,6-7H,1,4-5H2.
What are the key properties of 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 327.81 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 115280332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).