(5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C27H25N5O4S2 — CID 137172886

About (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137172886) has the molecular formula C27H25N5O4S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 137172886
• Molecular Formula: C27H25N5O4S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.13
• IUPAC Name: (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(=O)[nH]c(Sc2ccc(/C=C3/S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C27H25N5O4S2/c1-17-14-24(33)30-26(28-17)37-22-13-12-18(15-21(22)32(35)36)16-23-25(34)31(20-10-6-3-7-11-20)27(38-23)29-19-8-4-2-5-9-19/h2,4-5,8-9,12-16,20H,3,6-7,10-11H2,1H3,(H,28,30,33)/b23-16+,29-27-
• InChIKey: GMSUTRLUGXRTTA-RLTFYZJDSA-N
• XLogP: 6.07
• TPSA: 121.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137172886) is (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc(=O)[nH]c(Sc2ccc(/C=C3/S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)cc2[N+](=O)[O-])n1.

What is the InChIKey of (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is GMSUTRLUGXRTTA-RLTFYZJDSA-N. The full InChI is InChI=1S/C27H25N5O4S2/c1-17-14-24(33)30-26(28-17)37-22-13-12-18(15-21(22)32(35)36)16-23-25(34)31(20-10-6-3-7-11-20)27(38-23)29-19-8-4-2-5-9-19/h2,4-5,8-9,12-16,20H,3,6-7,10-11H2,1H3,(H,28,30,33)/b23-16+,29-27-.

What are the key properties of (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 547.66 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-cyclohexyl-5-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137172886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).