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

C19H14Cl2N4OS — CID 989583

IUPAC(6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C19H14Cl2N4OS/c1-10-7-12(11(2)25(10)16-4-3-13(20)9-15(16)21)8-14-17(22)24-5-6-27-19(24)23-18(14)26/h3-9,22H,1-2H3/b14-8-,22-17-
InChIKeyLLJZJAAICNRPKR-FFFRNBSJSA-N
MW417.32 g/mol
LogP5.18
Rot. Bonds2

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

(6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 989583) has the molecular formula C19H14Cl2N4OS and a molecular weight of 417.32 g/mol. Its IUPAC name is (6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID989583
Molecular FormulaC19H14Cl2N4OS
Molecular Weight417.32 g/mol
Exact Mass416.03
IUPAC Name(6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C19H14Cl2N4OS/c1-10-7-12(11(2)25(10)16-4-3-13(20)9-15(16)21)8-14-17(22)24-5-6-27-19(24)23-18(14)26/h3-9,22H,1-2H3/b14-8-,22-17-
InChIKeyLLJZJAAICNRPKR-FFFRNBSJSA-N
XLogP5.18
TPSA61.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.18
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46500179
6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4520757
6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3736222
5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3342979
(6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2048216
(6Z)-6-[[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2016399
6-[[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4219714
(6Z)-6-[[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51664405
6-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3772677
6-[[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3820000
(6Z)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6380922
(6Z)-6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6074424

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 989583) is (6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)/C(=O)N=C2SC=CN2/1.
What is the InChIKey of (6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is LLJZJAAICNRPKR-FFFRNBSJSA-N. The full InChI is InChI=1S/C19H14Cl2N4OS/c1-10-7-12(11(2)25(10)16-4-3-13(20)9-15(16)21)8-14-17(22)24-5-6-27-19(24)23-18(14)26/h3-9,22H,1-2H3/b14-8-,22-17-.
What are the key properties of (6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 417.32 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 989583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).