2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C27H24N6O4S — CID 118339700

IUPAC2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C1NC(=O)/C(=C/c2cc(Oc3ccccc3)nc(N3CC4CN(C(=O)Nc5ccccc5)CC4C3)n2)S1
InChIInChI=1S/C27H24N6O4S/c34-24-22(38-27(36)31-24)11-20-12-23(37-21-9-5-2-6-10-21)30-25(28-20)32-13-17-15-33(16-18(17)14-32)26(35)29-19-7-3-1-4-8-19/h1-12,17-18H,13-16H2,(H,29,35)(H,31,34,36)/b22-11-
InChIKeyGEBBJXNEFNQTJG-JJFYIABZSA-N
MW528.59 g/mol
LogP4.19
Rot. Bonds5

About 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 118339700) has the molecular formula C27H24N6O4S and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID118339700
Molecular FormulaC27H24N6O4S
Molecular Weight528.59 g/mol
Exact Mass528.16
IUPAC Name2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C1NC(=O)/C(=C/c2cc(Oc3ccccc3)nc(N3CC4CN(C(=O)Nc5ccccc5)CC4C3)n2)S1
InChIInChI=1S/C27H24N6O4S/c34-24-22(38-27(36)31-24)11-20-12-23(37-21-9-5-2-6-10-21)30-25(28-20)32-13-17-15-33(16-18(17)14-32)26(35)29-19-7-3-1-4-8-19/h1-12,17-18H,13-16H2,(H,29,35)(H,31,34,36)/b22-11-
InChIKeyGEBBJXNEFNQTJG-JJFYIABZSA-N
XLogP4.19
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 118339700) is 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C1NC(=O)/C(=C/c2cc(Oc3ccccc3)nc(N3CC4CN(C(=O)Nc5ccccc5)CC4C3)n2)S1.
What is the InChIKey of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is GEBBJXNEFNQTJG-JJFYIABZSA-N. The full InChI is InChI=1S/C27H24N6O4S/c34-24-22(38-27(36)31-24)11-20-12-23(37-21-9-5-2-6-10-21)30-25(28-20)32-13-17-15-33(16-18(17)14-32)26(35)29-19-7-3-1-4-8-19/h1-12,17-18H,13-16H2,(H,29,35)(H,31,34,36)/b22-11-.
What are the key properties of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 528.59 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 118339700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).