(6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H21BrN4OS — CID 25251313

IUPAC(6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccccc2Br)/C(=O)N=C2SC(CCCCCCC)=NN2/1
InChIInChI=1S/C19H21BrN4OS/c1-2-3-4-5-6-11-16-23-24-17(21)14(18(25)22-19(24)26-16)12-13-9-7-8-10-15(13)20/h7-10,12,21H,2-6,11H2,1H3/b14-12-,21-17-
InChIKeyIHUGNZYRDWKPHS-SKZCFEMMSA-N
MW433.38 g/mol
LogP5.43
Rot. Bonds7

About (6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 25251313) has the molecular formula C19H21BrN4OS and a molecular weight of 433.38 g/mol. Its IUPAC name is (6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID25251313
Molecular FormulaC19H21BrN4OS
Molecular Weight433.38 g/mol
Exact Mass432.06
IUPAC Name(6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccccc2Br)/C(=O)N=C2SC(CCCCCCC)=NN2/1
InChIInChI=1S/C19H21BrN4OS/c1-2-3-4-5-6-11-16-23-24-17(21)14(18(25)22-19(24)26-16)12-13-9-7-8-10-15(13)20/h7-10,12,21H,2-6,11H2,1H3/b14-12-,21-17-
InChIKeyIHUGNZYRDWKPHS-SKZCFEMMSA-N
XLogP5.43
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.43
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': 'Aliphatic_long_chain', '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-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 25251313) is (6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccccc2Br)/C(=O)N=C2SC(CCCCCCC)=NN2/1.
What is the InChIKey of (6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is IHUGNZYRDWKPHS-SKZCFEMMSA-N. The full InChI is InChI=1S/C19H21BrN4OS/c1-2-3-4-5-6-11-16-23-24-17(21)14(18(25)22-19(24)26-16)12-13-9-7-8-10-15(13)20/h7-10,12,21H,2-6,11H2,1H3/b14-12-,21-17-.
What are the key properties of (6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 433.38 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 25251313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).