(5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H27N3O4S3 — CID 71568968

IUPAC(5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(S(=O)(=O)C2CC(N)CCN2c2cccc(-c3ccc(/C=C4\SC(=S)NC4=O)cc3)c2)cc1
InChIInChI=1S/C28H27N3O4S3/c1-35-23-9-11-24(12-10-23)38(33,34)26-17-21(29)13-14-31(26)22-4-2-3-20(16-22)19-7-5-18(6-8-19)15-25-27(32)30-28(36)37-25/h2-12,15-16,21,26H,13-14,17,29H2,1H3,(H,30,32,36)/b25-15-
InChIKeyQMCXAABCIAYMOD-MYYYXRDXSA-N
MW565.74 g/mol
LogP4.58
Rot. Bonds6

About (5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71568968) has the molecular formula C28H27N3O4S3 and a molecular weight of 565.74 g/mol. Its IUPAC name is (5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71568968
Molecular FormulaC28H27N3O4S3
Molecular Weight565.74 g/mol
Exact Mass565.12
IUPAC Name(5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(S(=O)(=O)C2CC(N)CCN2c2cccc(-c3ccc(/C=C4\SC(=S)NC4=O)cc3)c2)cc1
InChIInChI=1S/C28H27N3O4S3/c1-35-23-9-11-24(12-10-23)38(33,34)26-17-21(29)13-14-31(26)22-4-2-3-20(16-22)19-7-5-18(6-8-19)15-25-27(32)30-28(36)37-25/h2-12,15-16,21,26H,13-14,17,29H2,1H3,(H,30,32,36)/b25-15-
InChIKeyQMCXAABCIAYMOD-MYYYXRDXSA-N
XLogP4.58
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71568968) is (5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(S(=O)(=O)C2CC(N)CCN2c2cccc(-c3ccc(/C=C4\SC(=S)NC4=O)cc3)c2)cc1.
What is the InChIKey of (5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QMCXAABCIAYMOD-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H27N3O4S3/c1-35-23-9-11-24(12-10-23)38(33,34)26-17-21(29)13-14-31(26)22-4-2-3-20(16-22)19-7-5-18(6-8-19)15-25-27(32)30-28(36)37-25/h2-12,15-16,21,26H,13-14,17,29H2,1H3,(H,30,32,36)/b25-15-.
What are the key properties of (5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 565.74 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[3-[4-amino-2-(4-methoxyphenyl)sulfonylpiperidin-1-yl]phenyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71568968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).