(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H21N5OS — CID 46259909

IUPAC(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(C(C)C)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1
InChIInChI=1S/C19H21N5OS/c1-12(2)14-7-5-13(6-8-14)11-15-16(20)24-18(21-17(15)25)26-19(22-24)23-9-3-4-10-23/h5-8,11-12,20H,3-4,9-10H2,1-2H3/b15-11+,20-16-
InChIKeyONFIFXJCVQKSGH-VUMALJFMSA-N
MW367.48 g/mol
LogP3.48
Rot. Bonds2

About (6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46259909) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is (6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46259909
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(C(C)C)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1
InChIInChI=1S/C19H21N5OS/c1-12(2)14-7-5-13(6-8-14)11-15-16(20)24-18(21-17(15)25)26-19(22-24)23-9-3-4-10-23/h5-8,11-12,20H,3-4,9-10H2,1-2H3/b15-11+,20-16-
InChIKeyONFIFXJCVQKSGH-VUMALJFMSA-N
XLogP3.48
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-ethylphenyl)methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51669081
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259915
(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6378205
(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259936
(6Z)-5-imino-2-phenyl-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278421
(6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252807
(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-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5410235
(6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259967
(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260030
(6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260131
(6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252810

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46259909) is (6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(C(C)C)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1.
What is the InChIKey of (6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ONFIFXJCVQKSGH-VUMALJFMSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-12(2)14-7-5-13(6-8-14)11-15-16(20)24-18(21-17(15)25)26-19(22-24)23-9-3-4-10-23/h5-8,11-12,20H,3-4,9-10H2,1-2H3/b15-11+,20-16-.
What are the key properties of (6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 367.48 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46259909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).