(5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

C26H32N6OS2 — CID 88915766

IUPAC(5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
SMILESCCNc1ccc(N)cc1/N=C1\S/C(=C/N(C)C2=C(SC)CCCC2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C26H32N6OS2/c1-4-29-20-12-11-19(27)14-21(20)30-26-32(16-18-8-7-13-28-15-18)25(33)24(35-26)17-31(2)22-9-5-6-10-23(22)34-3/h7-8,11-15,17,29H,4-6,9-10,16,27H2,1-3H3/b24-17+,30-26-
InChIKeySSZLSFLVAXJWRT-DEGLADHESA-N
MW508.72 g/mol
LogP5.78
Rot. Bonds8

About (5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

(5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 88915766) has the molecular formula C26H32N6OS2 and a molecular weight of 508.72 g/mol. Its IUPAC name is (5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID88915766
Molecular FormulaC26H32N6OS2
Molecular Weight508.72 g/mol
Exact Mass508.21
IUPAC Name(5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
SMILESCCNc1ccc(N)cc1/N=C1\S/C(=C/N(C)C2=C(SC)CCCC2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C26H32N6OS2/c1-4-29-20-12-11-19(27)14-21(20)30-26-32(16-18-8-7-13-28-15-18)25(33)24(35-26)17-31(2)22-9-5-6-10-23(22)34-3/h7-8,11-15,17,29H,4-6,9-10,16,27H2,1-3H3/b24-17+,30-26-
InChIKeySSZLSFLVAXJWRT-DEGLADHESA-N
XLogP5.78
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.72
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (CID 88915766) is (5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is CCNc1ccc(N)cc1/N=C1\S/C(=C/N(C)C2=C(SC)CCCC2)C(=O)N1Cc1cccnc1.
What is the InChIKey of (5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is SSZLSFLVAXJWRT-DEGLADHESA-N. The full InChI is InChI=1S/C26H32N6OS2/c1-4-29-20-12-11-19(27)14-21(20)30-26-32(16-18-8-7-13-28-15-18)25(33)24(35-26)17-31(2)22-9-5-6-10-23(22)34-3/h7-8,11-15,17,29H,4-6,9-10,16,27H2,1-3H3/b24-17+,30-26-.
What are the key properties of (5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
(5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 508.72 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[5-amino-2-(ethylamino)phenyl]imino-5-[[methyl-(2-methylsulfanylcyclohexen-1-yl)amino]methylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 88915766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).