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

C17H11Cl2N5OS — CID 51520001

IUPAC(6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2ccc(Cl)c(Cl)c2)/C(=O)N=C2SC(C)=NN2/1
InChIInChI=1S/C17H11Cl2N5OS/c1-9-22-24-15(20)12(16(25)21-17(24)26-9)7-10-3-2-6-23(10)11-4-5-13(18)14(19)8-11/h2-8,20H,1H3/b12-7-,20-15-
InChIKeyVVUCUXJHBVVDIX-MIRGDFRESA-N
MW404.28 g/mol
LogP4.42
Rot. Bonds2

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

(6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 51520001) has the molecular formula C17H11Cl2N5OS and a molecular weight of 404.28 g/mol. Its IUPAC name is (6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID51520001
Molecular FormulaC17H11Cl2N5OS
Molecular Weight404.28 g/mol
Exact Mass403.01
IUPAC Name(6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2ccc(Cl)c(Cl)c2)/C(=O)N=C2SC(C)=NN2/1
InChIInChI=1S/C17H11Cl2N5OS/c1-9-22-24-15(20)12(16(25)21-17(24)26-9)7-10-3-2-6-23(10)11-4-5-13(18)14(19)8-11/h2-8,20H,1H3/b12-7-,20-15-
InChIKeyVVUCUXJHBVVDIX-MIRGDFRESA-N
XLogP4.42
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 54.42
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-ethyl-5-imino-6-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252984
(6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253040
(6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253140
(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
(6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 12004618
(6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253082
(6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252981
(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
(6E)-6-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253059
(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
(6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253010
(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253097

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (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) is (6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2-c2ccc(Cl)c(Cl)c2)/C(=O)N=C2SC(C)=NN2/1.
What is the InChIKey of (6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is VVUCUXJHBVVDIX-MIRGDFRESA-N. The full InChI is InChI=1S/C17H11Cl2N5OS/c1-9-22-24-15(20)12(16(25)21-17(24)26-9)7-10-3-2-6-23(10)11-4-5-13(18)14(19)8-11/h2-8,20H,1H3/b12-7-,20-15-.
What are the key properties of (6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 404.28 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 51520001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).