(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

C21H24N4OS2 — CID 18845193

IUPAC(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
SMILESC/C(=C1/S/C(=N/c2nc(C)cs2)N(C2CCCCC2)C1=O)c1cccc(N)c1
InChIInChI=1S/C21H24N4OS2/c1-13-12-27-20(23-13)24-21-25(17-9-4-3-5-10-17)19(26)18(28-21)14(2)15-7-6-8-16(22)11-15/h6-8,11-12,17H,3-5,9-10,22H2,1-2H3/b18-14-,24-21+
InChIKeyCPYRUKQCLKSUGK-FGJAPUQFSA-N
MW412.58 g/mol
LogP5.36
Rot. Bonds3

About (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18845193) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
PubChem CID18845193
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
SMILESC/C(=C1/S/C(=N/c2nc(C)cs2)N(C2CCCCC2)C1=O)c1cccc(N)c1
InChIInChI=1S/C21H24N4OS2/c1-13-12-27-20(23-13)24-21-25(17-9-4-3-5-10-17)19(26)18(28-21)14(2)15-7-6-8-16(22)11-15/h6-8,11-12,17H,3-5,9-10,22H2,1-2H3/b18-14-,24-21+
InChIKeyCPYRUKQCLKSUGK-FGJAPUQFSA-N
XLogP5.36
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18845193) is (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is C/C(=C1/S/C(=N/c2nc(C)cs2)N(C2CCCCC2)C1=O)c1cccc(N)c1.
What is the InChIKey of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The InChIKey is CPYRUKQCLKSUGK-FGJAPUQFSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-13-12-27-20(23-13)24-21-25(17-9-4-3-5-10-17)19(26)18(28-21)14(2)15-7-6-8-16(22)11-15/h6-8,11-12,17H,3-5,9-10,22H2,1-2H3/b18-14-,24-21+.
What are the key properties of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?
(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 412.58 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).