4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one

C30H31NO4S — CID 18971764

IUPAC4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one
SMILESCOc1ccc(C(O)C2Sc3ccccc3N(Cc3ccccc3)C2=O)cc1OC1CC2CCC1C2
InChIInChI=1S/C30H31NO4S/c1-34-24-14-13-22(17-26(24)35-25-16-20-11-12-21(25)15-20)28(32)29-30(33)31(18-19-7-3-2-4-8-19)23-9-5-6-10-27(23)36-29/h2-10,13-14,17,20-21,25,28-29,32H,11-12,15-16,18H2,1H3
InChIKeyCBDXSGNILDAFMC-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.00
Rot. Bonds7

About 4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one

4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one (PubChem CID 18971764) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one
PubChem CID18971764
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one
SMILESCOc1ccc(C(O)C2Sc3ccccc3N(Cc3ccccc3)C2=O)cc1OC1CC2CCC1C2
InChIInChI=1S/C30H31NO4S/c1-34-24-14-13-22(17-26(24)35-25-16-20-11-12-21(25)15-20)28(32)29-30(33)31(18-19-7-3-2-4-8-19)23-9-5-6-10-27(23)36-29/h2-10,13-14,17,20-21,25,28-29,32H,11-12,15-16,18H2,1H3
InChIKeyCBDXSGNILDAFMC-UHFFFAOYSA-N
XLogP6.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one (CID 18971764) is 4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one is COc1ccc(C(O)C2Sc3ccccc3N(Cc3ccccc3)C2=O)cc1OC1CC2CCC1C2.
What is the InChIKey of 4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one?
The InChIKey is CBDXSGNILDAFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-34-24-14-13-22(17-26(24)35-25-16-20-11-12-21(25)15-20)28(32)29-30(33)31(18-19-7-3-2-4-8-19)23-9-5-6-10-27(23)36-29/h2-10,13-14,17,20-21,25,28-29,32H,11-12,15-16,18H2,1H3.
What are the key properties of 4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one?
4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one has a molecular weight of 501.65 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 18971764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).