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

C21H20N6O3S — CID 46924230

IUPAC(6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3C)c2C)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C21H20N6O3S/c1-5-18-24-26-19(22)16(20(28)23-21(26)31-18)9-14-8-12(3)25(13(14)4)17-10-15(27(29)30)7-6-11(17)2/h6-10,22H,5H2,1-4H3/b16-9-,22-19-
InChIKeyKQRPSGFSNXUDNI-KISZYUCXSA-N
MW436.50 g/mol
LogP4.34
Rot. Bonds4

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

(6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46924230) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is (6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46924230
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name(6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3C)c2C)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C21H20N6O3S/c1-5-18-24-26-19(22)16(20(28)23-21(26)31-18)9-14-8-12(3)25(13(14)4)17-10-15(27(29)30)7-6-11(17)2/h6-10,22H,5H2,1-4H3/b16-9-,22-19-
InChIKeyKQRPSGFSNXUDNI-KISZYUCXSA-N
XLogP4.34
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

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
6-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3604880
6-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4208157
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6059782
2-benzyl-6-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3671033
6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3802445
(6E)-2-ethyl-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254885
6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3889120
(6Z)-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6145609
(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
2-butyl-6-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3749528
(6Z)-2-[(4-chlorophenyl)methyl]-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6039931

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46924230) is (6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3C)c2C)/C(=O)N=C2SC(CC)=NN2/1.
What is the InChIKey of (6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KQRPSGFSNXUDNI-KISZYUCXSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-5-18-24-26-19(22)16(20(28)23-21(26)31-18)9-14-8-12(3)25(13(14)4)17-10-15(27(29)30)7-6-11(17)2/h6-10,22H,5H2,1-4H3/b16-9-,22-19-.
What are the key properties of (6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 436.50 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46924230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).