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

C21H21BrN2O4S2 — CID 122329994

IUPAC6-[[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1Br
InChIInChI=1S/C21H21BrN2O4S2/c1-28-18-4-2-15(12-17(18)22)21-24(8-9-29-21)30(26,27)16-10-13-3-5-19(25)23-7-6-14(11-16)20(13)23/h2,4,10-12,21H,3,5-9H2,1H3
InChIKeySMFUYSFLQHQYDH-UHFFFAOYSA-N
MW509.45 g/mol
LogP3.73
Rot. Bonds4

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

6-[[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 122329994) has the molecular formula C21H21BrN2O4S2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 6-[[2-(3-bromo-4-methoxyphenyl)-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-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID122329994
Molecular FormulaC21H21BrN2O4S2
Molecular Weight509.45 g/mol
Exact Mass508.01
IUPAC Name6-[[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1Br
InChIInChI=1S/C21H21BrN2O4S2/c1-28-18-4-2-15(12-17(18)22)21-24(8-9-29-21)30(26,27)16-10-13-3-5-19(25)23-7-6-14(11-16)20(13)23/h2,4,10-12,21H,3,5-9H2,1H3
InChIKeySMFUYSFLQHQYDH-UHFFFAOYSA-N
XLogP3.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

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Related Compounds

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
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111374
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(4-iodophenyl)sulfonyl-1,3-thiazolidine
CID 98128921
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1247727
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1247730
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(4-ethoxyphenyl)sulfonyl-1,3-thiazolidine
CID 1254845
2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122329866
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine
CID 40837370
1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 122345796
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1125781
(2S)-2-(3,4-dimethoxyphenyl)-3-naphthalen-2-ylsulfonyl-1,3-thiazolidine
CID 1111413

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-bromo-4-methoxyphenyl)-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-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 122329994) is 6-[[2-(3-bromo-4-methoxyphenyl)-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-(3-bromo-4-methoxyphenyl)-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-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is COc1ccc(C2SCCN2S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1Br.
What is the InChIKey of 6-[[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is SMFUYSFLQHQYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4S2/c1-28-18-4-2-15(12-17(18)22)21-24(8-9-29-21)30(26,27)16-10-13-3-5-19(25)23-7-6-14(11-16)20(13)23/h2,4,10-12,21H,3,5-9H2,1H3.
What are the key properties of 6-[[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[[2-(3-bromo-4-methoxyphenyl)-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 509.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-bromo-4-methoxyphenyl)-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 122329994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).