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

C18H13FN4OS — CID 6107078

IUPAC(6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2Cc2ccc(F)cc2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C18H13FN4OS/c19-13-5-3-12(4-6-13)11-22-7-1-2-14(22)10-15-16(20)23-8-9-25-18(23)21-17(15)24/h1-10,20H,11H2/b15-10-,20-16-
InChIKeyJBRAXOVHXFNSOM-UPPICYPPSA-N
MW352.39 g/mol
LogP3.45
Rot. Bonds3

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

(6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6107078) has the molecular formula C18H13FN4OS and a molecular weight of 352.39 g/mol. Its IUPAC name is (6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID6107078
Molecular FormulaC18H13FN4OS
Molecular Weight352.39 g/mol
Exact Mass352.08
IUPAC Name(6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2Cc2ccc(F)cc2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C18H13FN4OS/c19-13-5-3-12(4-6-13)11-22-7-1-2-14(22)10-15-16(20)23-8-9-25-18(23)21-17(15)24/h1-10,20H,11H2/b15-10-,20-16-
InChIKeyJBRAXOVHXFNSOM-UPPICYPPSA-N
XLogP3.45
TPSA61.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.45
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)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 6107078) is (6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2Cc2ccc(F)cc2)/C(=O)N=C2SC=CN2/1.
What is the InChIKey of (6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JBRAXOVHXFNSOM-UPPICYPPSA-N. The full InChI is InChI=1S/C18H13FN4OS/c19-13-5-3-12(4-6-13)11-22-7-1-2-14(22)10-15-16(20)23-8-9-25-18(23)21-17(15)24/h1-10,20H,11H2/b15-10-,20-16-.
What are the key properties of (6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 352.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6107078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).