4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride

C12H13ClN2O2S — CID 135905162

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride
SMILESNc1[nH+]c(-c2ccc3c(c2)OCCCO3)cs1.[Cl-]
InChIInChI=1S/C12H12N2O2S.ClH/c13-12-14-9(7-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10;/h2-3,6-7H,1,4-5H2,(H2,13,14);1H
InChIKeyXISMALZYGLQSJR-UHFFFAOYSA-N
MW284.77 g/mol
LogP-1.02
Rot. Bonds1

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride (PubChem CID 135905162) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride
PubChem CID135905162
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride
SMILESNc1[nH+]c(-c2ccc3c(c2)OCCCO3)cs1.[Cl-]
InChIInChI=1S/C12H12N2O2S.ClH/c13-12-14-9(7-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10;/h2-3,6-7H,1,4-5H2,(H2,13,14);1H
InChIKeyXISMALZYGLQSJR-UHFFFAOYSA-N
XLogP-1.02
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
CID 82342225
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine
CID 82366230
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
CID 9441746
5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82135440
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
CID 63798374

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride (CID 135905162) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride is Nc1[nH+]c(-c2ccc3c(c2)OCCCO3)cs1.[Cl-].
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride?
The InChIKey is XISMALZYGLQSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S.ClH/c13-12-14-9(7-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10;/h2-3,6-7H,1,4-5H2,(H2,13,14);1H.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride has a molecular weight of 284.77 g/mol, XLogP of -1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2-amine chloride is sourced from PubChem (CID 135905162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).