(6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C25H20N4O2S — CID 6310548

IUPAC(6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2CCOc2ccccc2)\C(=O)N=C2SC=C(c3ccccc3)N2\1
InChIInChI=1S/C25H20N4O2S/c26-23-21(16-19-10-7-13-28(19)14-15-31-20-11-5-2-6-12-20)24(30)27-25-29(23)22(17-32-25)18-8-3-1-4-9-18/h1-13,16-17,26H,14-15H2/b21-16-,26-23+
InChIKeyOGOAAPDKPBVTNR-CPLYZHDXSA-N
MW440.53 g/mol
LogP4.87
Rot. Bonds6

About (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6310548) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID6310548
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name(6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2CCOc2ccccc2)\C(=O)N=C2SC=C(c3ccccc3)N2\1
InChIInChI=1S/C25H20N4O2S/c26-23-21(16-19-10-7-13-28(19)14-15-31-20-11-5-2-6-12-20)24(30)27-25-29(23)22(17-32-25)18-8-3-1-4-9-18/h1-13,16-17,26H,14-15H2/b21-16-,26-23+
InChIKeyOGOAAPDKPBVTNR-CPLYZHDXSA-N
XLogP4.87
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 6310548) is (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2CCOc2ccccc2)\C(=O)N=C2SC=C(c3ccccc3)N2\1.
What is the InChIKey of (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is OGOAAPDKPBVTNR-CPLYZHDXSA-N. The full InChI is InChI=1S/C25H20N4O2S/c26-23-21(16-19-10-7-13-28(19)14-15-31-20-11-5-2-6-12-20)24(30)27-25-29(23)22(17-32-25)18-8-3-1-4-9-18/h1-13,16-17,26H,14-15H2/b21-16-,26-23+.
What are the key properties of (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 440.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6310548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).