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

C19H17N5OS2 — CID 46505239

IUPAC(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccccc3)c2C)/C(=O)N=C2SN=C(SC)N2/1
InChIInChI=1S/C19H17N5OS2/c1-11-9-13(12(2)23(11)14-7-5-4-6-8-14)10-15-16(20)24-18(21-17(15)25)27-22-19(24)26-3/h4-10,20H,1-3H3/b15-10-,20-16-
InChIKeyNRARIZRHQNVPSK-UPPICYPPSA-N
MW395.51 g/mol
LogP4.03
Rot. Bonds2

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

(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46505239) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID46505239
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccccc3)c2C)/C(=O)N=C2SN=C(SC)N2/1
InChIInChI=1S/C19H17N5OS2/c1-11-9-13(12(2)23(11)14-7-5-4-6-8-14)10-15-16(20)24-18(21-17(15)25)27-22-19(24)26-3/h4-10,20H,1-3H3/b15-10-,20-16-
InChIKeyNRARIZRHQNVPSK-UPPICYPPSA-N
XLogP4.03
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.03
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6Z)-3-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 6067805
(6Z)-3-ethylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505301
(6Z)-3-ethylsulfanyl-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505313
(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
3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 4889736
6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4520757
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6181664
6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3961843
(6E)-2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2002072
2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2930180
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251958
(6E)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6391959

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46505239) is (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(C)n(-c3ccccc3)c2C)/C(=O)N=C2SN=C(SC)N2/1.
What is the InChIKey of (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is NRARIZRHQNVPSK-UPPICYPPSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-11-9-13(12(2)23(11)14-7-5-4-6-8-14)10-15-16(20)24-18(21-17(15)25)27-22-19(24)26-3/h4-10,20H,1-3H3/b15-10-,20-16-.
What are the key properties of (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 395.51 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46505239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).