(6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C21H16N6OS2 — CID 56726703

IUPAC(6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2c(-c3ccccc3)nc3sc(C4CC4)nn23)/C(=O)N=C2SC=C(C)N2/1
InChIInChI=1S/C21H16N6OS2/c1-11-10-29-20-24-18(28)14(17(22)26(11)20)9-15-16(12-5-3-2-4-6-12)23-21-27(15)25-19(30-21)13-7-8-13/h2-6,9-10,13,22H,7-8H2,1H3/b14-9-,22-17-
InChIKeyHCFNAPOOXVUEMP-SJKIZNOSSA-N
MW432.53 g/mol
LogP4.50
Rot. Bonds3

About (6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56726703) has the molecular formula C21H16N6OS2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID56726703
Molecular FormulaC21H16N6OS2
Molecular Weight432.53 g/mol
Exact Mass432.08
IUPAC Name(6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2c(-c3ccccc3)nc3sc(C4CC4)nn23)/C(=O)N=C2SC=C(C)N2/1
InChIInChI=1S/C21H16N6OS2/c1-11-10-29-20-24-18(28)14(17(22)26(11)20)9-15-16(12-5-3-2-4-6-12)23-21-27(15)25-19(30-21)13-7-8-13/h2-6,9-10,13,22H,7-8H2,1H3/b14-9-,22-17-
InChIKeyHCFNAPOOXVUEMP-SJKIZNOSSA-N
XLogP4.50
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.50
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 56726700
(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 921151
7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46258195
5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1022161
(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 56726773
6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5081675
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1388711
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6260747
6-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5135271
6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4887582
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3491261
(6E)-6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46500169

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 56726703) is (6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2c(-c3ccccc3)nc3sc(C4CC4)nn23)/C(=O)N=C2SC=C(C)N2/1.
What is the InChIKey of (6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is HCFNAPOOXVUEMP-SJKIZNOSSA-N. The full InChI is InChI=1S/C21H16N6OS2/c1-11-10-29-20-24-18(28)14(17(22)26(11)20)9-15-16(12-5-3-2-4-6-12)23-21-27(15)25-19(30-21)13-7-8-13/h2-6,9-10,13,22H,7-8H2,1H3/b14-9-,22-17-.
What are the key properties of (6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 432.53 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56726703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).