6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C23H26N2O6S2 — CID 122330916

IUPAC6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1cc(OC)c(C2SCCN2S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1OC
InChIInChI=1S/C23H26N2O6S2/c1-29-18-13-20(31-3)19(30-2)12-17(18)23-25(8-9-32-23)33(27,28)16-10-14-4-5-21(26)24-7-6-15(11-16)22(14)24/h10-13,23H,4-9H2,1-3H3
InChIKeyRDPTWMJBOJCJRH-UHFFFAOYSA-N
MW490.60 g/mol
LogP2.98
Rot. Bonds6

About 6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 122330916) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID122330916
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC Name6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1cc(OC)c(C2SCCN2S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1OC
InChIInChI=1S/C23H26N2O6S2/c1-29-18-13-20(31-3)19(30-2)12-17(18)23-25(8-9-32-23)33(27,28)16-10-14-4-5-21(26)24-7-6-15(11-16)22(14)24/h10-13,23H,4-9H2,1-3H3
InChIKeyRDPTWMJBOJCJRH-UHFFFAOYSA-N
XLogP2.98
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 122330916) is 6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is COc1cc(OC)c(C2SCCN2S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1OC.
What is the InChIKey of 6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is RDPTWMJBOJCJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-29-18-13-20(31-3)19(30-2)12-17(18)23-25(8-9-32-23)33(27,28)16-10-14-4-5-21(26)24-7-6-15(11-16)22(14)24/h10-13,23H,4-9H2,1-3H3.
What are the key properties of 6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 490.60 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 122330916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).