(5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H29N3O2S — CID 147533641

IUPAC(5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(CCCCc4ccccc4)CC3)n2)S1
InChIInChI=1S/C25H29N3O2S/c29-24-22(31-25(30)28-24)17-21-14-15-26-23(27-21)16-20-12-10-19(11-13-20)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,14-15,17,19-20H,4-5,8-13,16H2,(H,28,29,30)/b22-17-
InChIKeyFNNRMUIHHLRXDW-XLNRJJMWSA-N
MW435.59 g/mol
LogP5.56
Rot. Bonds8

About (5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 147533641) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID147533641
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name(5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(CCCCc4ccccc4)CC3)n2)S1
InChIInChI=1S/C25H29N3O2S/c29-24-22(31-25(30)28-24)17-21-14-15-26-23(27-21)16-20-12-10-19(11-13-20)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,14-15,17,19-20H,4-5,8-13,16H2,(H,28,29,30)/b22-17-
InChIKeyFNNRMUIHHLRXDW-XLNRJJMWSA-N
XLogP5.56
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 147533641) is (5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(CCCCc4ccccc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FNNRMUIHHLRXDW-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H29N3O2S/c29-24-22(31-25(30)28-24)17-21-14-15-26-23(27-21)16-20-12-10-19(11-13-20)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,14-15,17,19-20H,4-5,8-13,16H2,(H,28,29,30)/b22-17-.
What are the key properties of (5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 435.59 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 147533641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).