3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol

C14H15NO3S — CID 104769409

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol
SMILESCc1csc(C(O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H15NO3S/c1-9-8-19-14(15-9)13(16)10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7-8,13,16H,2,5-6H2,1H3
InChIKeyVXTXWJLSMOTQPG-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.69
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol (PubChem CID 104769409) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol
PubChem CID104769409
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol
SMILESCc1csc(C(O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H15NO3S/c1-9-8-19-14(15-9)13(16)10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7-8,13,16H,2,5-6H2,1H3
InChIKeyVXTXWJLSMOTQPG-UHFFFAOYSA-N
XLogP2.69
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol with MolForge

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Related Compounds

N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 84589219
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330663
(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61099888
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol
CID 63894946
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol
CID 105094321
(2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 96541175
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiophen-3-yl)methanol
CID 79808329
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol
CID 107978320
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxy-2-pyridinyl)methanol
CID 103348038

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol (CID 104769409) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol is Cc1csc(C(O)c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol?
The InChIKey is VXTXWJLSMOTQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9-8-19-14(15-9)13(16)10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7-8,13,16H,2,5-6H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol has a molecular weight of 277.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 104769409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).