(5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C27H33N3O2S — CID 126212457

IUPAC(5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C27H33N3O2S/c1-19-16-21(20(2)29(19)18-24-14-9-15-32-24)17-25-26(31)30(23-12-7-4-8-13-23)27(33-25)28-22-10-5-3-6-11-22/h3,5-6,10-11,16-17,23-24H,4,7-9,12-15,18H2,1-2H3/b25-17-,28-27-/t24-/m1/s1
InChIKeyNIOXBKZCIWXSNZ-AVCIQGLISA-N
MW463.65 g/mol
LogP6.22
Rot. Bonds5

About (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126212457) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID126212457
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Name(5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C27H33N3O2S/c1-19-16-21(20(2)29(19)18-24-14-9-15-32-24)17-25-26(31)30(23-12-7-4-8-13-23)27(33-25)28-22-10-5-3-6-11-22/h3,5-6,10-11,16-17,23-24H,4,7-9,12-15,18H2,1-2H3/b25-17-,28-27-/t24-/m1/s1
InChIKeyNIOXBKZCIWXSNZ-AVCIQGLISA-N
XLogP6.22
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 126212457) is (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is NIOXBKZCIWXSNZ-AVCIQGLISA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-19-16-21(20(2)29(19)18-24-14-9-15-32-24)17-25-26(31)30(23-12-7-4-8-13-23)27(33-25)28-22-10-5-3-6-11-22/h3,5-6,10-11,16-17,23-24H,4,7-9,12-15,18H2,1-2H3/b25-17-,28-27-/t24-/m1/s1.
What are the key properties of (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 463.65 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126212457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).