(6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C20H18N4OS — CID 12005318

IUPAC(6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2ccc(C(C)C)cc2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C20H18N4OS/c1-13(2)14-5-7-15(8-6-14)23-9-3-4-16(23)12-17-18(21)24-10-11-26-20(24)22-19(17)25/h3-13,21H,1-2H3/b17-12-,21-18-
InChIKeyBFQYLNPRCOXWBX-XNAHUZBDSA-N
MW362.46 g/mol
LogP4.38
Rot. Bonds3

About (6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 12005318) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID12005318
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name(6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2ccc(C(C)C)cc2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C20H18N4OS/c1-13(2)14-5-7-15(8-6-14)23-9-3-4-16(23)12-17-18(21)24-10-11-26-20(24)22-19(17)25/h3-13,21H,1-2H3/b17-12-,21-18-
InChIKeyBFQYLNPRCOXWBX-XNAHUZBDSA-N
XLogP4.38
TPSA61.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 12005318) is (6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2-c2ccc(C(C)C)cc2)/C(=O)N=C2SC=CN2/1.
What is the InChIKey of (6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is BFQYLNPRCOXWBX-XNAHUZBDSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13(2)14-5-7-15(8-6-14)23-9-3-4-16(23)12-17-18(21)24-10-11-26-20(24)22-19(17)25/h3-13,21H,1-2H3/b17-12-,21-18-.
What are the key properties of (6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 362.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 12005318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).