6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C21H11ClN6O2S2 — CID 4887665

IUPAC6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2c(-c3ccc(Cl)cc3)nc3sccn23)C(=O)N=C2SC(c3ccco3)=NN21
InChIInChI=1S/C21H11ClN6O2S2/c22-12-5-3-11(4-6-12)16-14(27-7-9-31-20(27)24-16)10-13-17(23)28-21(25-18(13)29)32-19(26-28)15-2-1-8-30-15/h1-10,23H/b13-10?,23-17-
InChIKeyIZAHFNJRWJTRLM-WUUGLUFFSA-N
MW478.95 g/mol
LogP4.98
Rot. Bonds3

About 6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4887665) has the molecular formula C21H11ClN6O2S2 and a molecular weight of 478.95 g/mol. Its IUPAC name is 6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID4887665
Molecular FormulaC21H11ClN6O2S2
Molecular Weight478.95 g/mol
Exact Mass478.01
IUPAC Name6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2c(-c3ccc(Cl)cc3)nc3sccn23)C(=O)N=C2SC(c3ccco3)=NN21
InChIInChI=1S/C21H11ClN6O2S2/c22-12-5-3-11(4-6-12)16-14(27-7-9-31-20(27)24-16)10-13-17(23)28-21(25-18(13)29)32-19(26-28)15-2-1-8-30-15/h1-10,23H/b13-10?,23-17-
InChIKeyIZAHFNJRWJTRLM-WUUGLUFFSA-N
XLogP4.98
TPSA99.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2300437
(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-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2043936
6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3773463
[4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 2181149
6-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3725016
(6E)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024905
(6E)-6-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2048995
6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3834073
(6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2177608
5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007087
6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3563000

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4887665) is 6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2c(-c3ccc(Cl)cc3)nc3sccn23)C(=O)N=C2SC(c3ccco3)=NN21.
What is the InChIKey of 6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is IZAHFNJRWJTRLM-WUUGLUFFSA-N. The full InChI is InChI=1S/C21H11ClN6O2S2/c22-12-5-3-11(4-6-12)16-14(27-7-9-31-20(27)24-16)10-13-17(23)28-21(25-18(13)29)32-19(26-28)15-2-1-8-30-15/h1-10,23H/b13-10?,23-17-.
What are the key properties of 6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 478.95 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4887665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).