(6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H17N5O2S — CID 2018880

IUPAC(6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3ccccc3)cc2)/C(=O)N=C2SC(c3cccnc3)=NN2/1
InChIInChI=1S/C24H17N5O2S/c25-21-20(13-16-8-10-19(11-9-16)31-15-17-5-2-1-3-6-17)22(30)27-24-29(21)28-23(32-24)18-7-4-12-26-14-18/h1-14,25H,15H2/b20-13-,25-21-
InChIKeyNUUOSYNZTUZQHK-PFSSCRSKSA-N
MW439.50 g/mol
LogP4.33
Rot. Bonds5

About (6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2018880) has the molecular formula C24H17N5O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is (6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2018880
Molecular FormulaC24H17N5O2S
Molecular Weight439.50 g/mol
Exact Mass439.11
IUPAC Name(6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3ccccc3)cc2)/C(=O)N=C2SC(c3cccnc3)=NN2/1
InChIInChI=1S/C24H17N5O2S/c25-21-20(13-16-8-10-19(11-9-16)31-15-17-5-2-1-3-6-17)22(30)27-24-29(21)28-23(32-24)18-7-4-12-26-14-18/h1-14,25H,15H2/b20-13-,25-21-
InChIKeyNUUOSYNZTUZQHK-PFSSCRSKSA-N
XLogP4.33
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4680398
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
6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3338693
(6Z)-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2019634
(6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2186918
[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate
CID 2003441
(6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6586286
(6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278005
2-ethyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007046
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995
(6Z)-6-[[4-[3-(2,4-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2038352
(6Z)-6-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2001718

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2018880) is (6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccccc3)cc2)/C(=O)N=C2SC(c3cccnc3)=NN2/1.
What is the InChIKey of (6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is NUUOSYNZTUZQHK-PFSSCRSKSA-N. The full InChI is InChI=1S/C24H17N5O2S/c25-21-20(13-16-8-10-19(11-9-16)31-15-17-5-2-1-3-6-17)22(30)27-24-29(21)28-23(32-24)18-7-4-12-26-14-18/h1-14,25H,15H2/b20-13-,25-21-.
What are the key properties of (6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 439.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2018880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).