(6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H16ClN5OS — CID 46253179

IUPAC(6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccccc2Cl)/C(=O)N=C2SC(C(C)C)=NN2/1
InChIInChI=1S/C19H16ClN5OS/c1-11(2)18-23-25-16(21)13(17(26)22-19(25)27-18)10-12-6-5-9-24(12)15-8-4-3-7-14(15)20/h3-11,21H,1-2H3/b13-10+,21-16-
InChIKeyZSOUKUCCWSFREU-AEWULRIBSA-N
MW397.89 g/mol
LogP4.41
Rot. Bonds3

About (6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46253179) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is (6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46253179
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name(6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccccc2Cl)/C(=O)N=C2SC(C(C)C)=NN2/1
InChIInChI=1S/C19H16ClN5OS/c1-11(2)18-23-25-16(21)13(17(26)22-19(25)27-18)10-12-6-5-9-24(12)15-8-4-3-7-14(15)20/h3-11,21H,1-2H3/b13-10+,21-16-
InChIKeyZSOUKUCCWSFREU-AEWULRIBSA-N
XLogP4.41
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.41
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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Related Compounds

(6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253029
(6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51520001
(6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5410235
(6E)-2-butyl-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253033
(6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6536561
(6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253152
6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3961843
(6E)-2-ethyl-5-imino-6-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252984
6-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3928480
6-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3780565
(6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727829
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292531

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46253179) is (6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2ccccc2Cl)/C(=O)N=C2SC(C(C)C)=NN2/1.
What is the InChIKey of (6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ZSOUKUCCWSFREU-AEWULRIBSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-11(2)18-23-25-16(21)13(17(26)22-19(25)27-18)10-12-6-5-9-24(12)15-8-4-3-7-14(15)20/h3-11,21H,1-2H3/b13-10+,21-16-.
What are the key properties of (6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 397.89 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46253179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).