2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H13ClN4OS — CID 4219591

IUPAC2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccc(C)c2)C(=O)N=C2SC(c3ccccc3Cl)=NN21
InChIInChI=1S/C19H13ClN4OS/c1-11-5-4-6-12(9-11)10-14-16(21)24-19(22-17(14)25)26-18(23-24)13-7-2-3-8-15(13)20/h2-10,21H,1H3/b14-10?,21-16+
InChIKeyXCTYRXTVYWELCH-PHLOYADUSA-N
MW380.86 g/mol
LogP4.32
Rot. Bonds2

About 2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4219591) has the molecular formula C19H13ClN4OS and a molecular weight of 380.86 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID4219591
Molecular FormulaC19H13ClN4OS
Molecular Weight380.86 g/mol
Exact Mass380.05
IUPAC Name2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccc(C)c2)C(=O)N=C2SC(c3ccccc3Cl)=NN21
InChIInChI=1S/C19H13ClN4OS/c1-11-5-4-6-12(9-11)10-14-16(21)24-19(22-17(14)25)26-18(23-24)13-7-2-3-8-15(13)20/h2-10,21H,1H3/b14-10?,21-16+
InChIKeyXCTYRXTVYWELCH-PHLOYADUSA-N
XLogP4.32
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 54.32
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-benzylidene-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 847136
2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride
CID 171151028
2-(2-chlorophenyl)-6-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4286586
(6Z)-2-(2-chlorophenyl)-6-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2042485
(6E)-2-(2-chlorophenyl)-5-imino-6-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56695948
(6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2021971
2-(2-chlorophenyl)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3761149
5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895092
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301409
(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6306342
(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2583586
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301065

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4219591) is 2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccc(C)c2)C(=O)N=C2SC(c3ccccc3Cl)=NN21.
What is the InChIKey of 2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is XCTYRXTVYWELCH-PHLOYADUSA-N. The full InChI is InChI=1S/C19H13ClN4OS/c1-11-5-4-6-12(9-11)10-14-16(21)24-19(22-17(14)25)26-18(23-24)13-7-2-3-8-15(13)20/h2-10,21H,1H3/b14-10?,21-16+.
What are the key properties of 2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 380.86 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4219591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).