(4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol

C12H10BrNO4S — CID 114684484

IUPAC(4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
SMILESCOc1cc(C(O)c2nc(Br)cs2)cc2c1OCO2
InChIInChI=1S/C12H10BrNO4S/c1-16-7-2-6(3-8-11(7)18-5-17-8)10(15)12-14-9(13)4-19-12/h2-4,10,15H,5H2,1H3
InChIKeyFTMODDPAUCOBDS-UHFFFAOYSA-N
MW344.19 g/mol
LogP2.72
Rot. Bonds3

About (4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol

(4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol (PubChem CID 114684484) has the molecular formula C12H10BrNO4S and a molecular weight of 344.19 g/mol. Its IUPAC name is (4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol.

Molecular Properties

Compound Name(4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
PubChem CID114684484
Molecular FormulaC12H10BrNO4S
Molecular Weight344.19 g/mol
Exact Mass342.95
IUPAC Name(4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
SMILESCOc1cc(C(O)c2nc(Br)cs2)cc2c1OCO2
InChIInChI=1S/C12H10BrNO4S/c1-16-7-2-6(3-8-11(7)18-5-17-8)10(15)12-14-9(13)4-19-12/h2-4,10,15H,5H2,1H3
InChIKeyFTMODDPAUCOBDS-UHFFFAOYSA-N
XLogP2.72
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
(3-fluoro-4-methylphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
CID 107128195
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
(7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol
CID 114685479
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
(4-bromo-1,3-thiazol-2-yl)-pyridin-4-ylmethanol
CID 114684195
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 54020077
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol?
The IUPAC name of (4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol (CID 114684484) is (4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol.
What is the SMILES notation for (4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol?
The canonical SMILES for (4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol is COc1cc(C(O)c2nc(Br)cs2)cc2c1OCO2.
What is the InChIKey of (4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol?
The InChIKey is FTMODDPAUCOBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4S/c1-16-7-2-6(3-8-11(7)18-5-17-8)10(15)12-14-9(13)4-19-12/h2-4,10,15H,5H2,1H3.
What are the key properties of (4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol?
(4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol has a molecular weight of 344.19 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol is sourced from PubChem (CID 114684484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).