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

C15H18N4O2S — CID 88931967

IUPAC(5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2ccnc(NC3CCCCC3)n2)C1=O
InChIInChI=1S/C15H18N4O2S/c1-19-13(20)12(22-15(19)21)9-11-7-8-16-14(18-11)17-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,16,17,18)/b12-9-
InChIKeyHIDUNQPWEHTTRZ-XFXZXTDPSA-N
MW318.40 g/mol
LogP2.89
Rot. Bonds3

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

(5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 88931967) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is (5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID88931967
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2ccnc(NC3CCCCC3)n2)C1=O
InChIInChI=1S/C15H18N4O2S/c1-19-13(20)12(22-15(19)21)9-11-7-8-16-14(18-11)17-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,16,17,18)/b12-9-
InChIKeyHIDUNQPWEHTTRZ-XFXZXTDPSA-N
XLogP2.89
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 88931967) is (5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C\c2ccnc(NC3CCCCC3)n2)C1=O.
What is the InChIKey of (5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is HIDUNQPWEHTTRZ-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-19-13(20)12(22-15(19)21)9-11-7-8-16-14(18-11)17-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,16,17,18)/b12-9-.
What are the key properties of (5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 318.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88931967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).