3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one

C17H16BrNO4S — CID 135406121

IUPAC3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCSC(c3cc(Br)ccc3O)C2)c(=O)o1
InChIInChI=1S/C17H16BrNO4S/c1-9-6-14(21)16(17(22)23-9)12-8-15(24-5-4-19-12)11-7-10(18)2-3-13(11)20/h2-3,6-7,15,20-21H,4-5,8H2,1H3
InChIKeyWREQRAUXIXVJPV-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.79
Rot. Bonds2

About 3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one

3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135406121) has the molecular formula C17H16BrNO4S and a molecular weight of 410.29 g/mol. Its IUPAC name is 3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135406121
Molecular FormulaC17H16BrNO4S
Molecular Weight410.29 g/mol
Exact Mass409.00
IUPAC Name3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCSC(c3cc(Br)ccc3O)C2)c(=O)o1
InChIInChI=1S/C17H16BrNO4S/c1-9-6-14(21)16(17(22)23-9)12-8-15(24-5-4-19-12)11-7-10(18)2-3-13(11)20/h2-3,6-7,15,20-21H,4-5,8H2,1H3
InChIKeyWREQRAUXIXVJPV-UHFFFAOYSA-N
XLogP3.79
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one (CID 135406121) is 3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=NCCSC(c3cc(Br)ccc3O)C2)c(=O)o1.
What is the InChIKey of 3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is WREQRAUXIXVJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4S/c1-9-6-14(21)16(17(22)23-9)12-8-15(24-5-4-19-12)11-7-10(18)2-3-13(11)20/h2-3,6-7,15,20-21H,4-5,8H2,1H3.
What are the key properties of 3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 410.29 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135406121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).