(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

C21H21N5O2S2 — CID 46505313

IUPAC(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
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)/C(=O)N=C2SN=C(SCC)N2/1
InChIInChI=1S/C21H21N5O2S2/c1-5-29-21-24-30-20-23-19(27)17(18(22)26(20)21)11-14-10-12(2)25(13(14)3)15-6-8-16(28-4)9-7-15/h6-11,22H,5H2,1-4H3/b17-11-,22-18-
InChIKeyQSFUEAGTOPHCNP-QVICTJJXSA-N
MW439.57 g/mol
LogP4.43
Rot. Bonds4

About (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

(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 (PubChem CID 46505313) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46505313
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name(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
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)/C(=O)N=C2SN=C(SCC)N2/1
InChIInChI=1S/C21H21N5O2S2/c1-5-29-21-24-30-20-23-19(27)17(18(22)26(20)21)11-14-10-12(2)25(13(14)3)15-6-8-16(28-4)9-7-15/h6-11,22H,5H2,1-4H3/b17-11-,22-18-
InChIKeyQSFUEAGTOPHCNP-QVICTJJXSA-N
XLogP4.43
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.43
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': '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-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-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)-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
(6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251520
(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
3-ethylsulfanyl-5-imino-6-[(4-methylphenyl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 3496638
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
[4-[(Z)-(3-ethylsulfanyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46505316
(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
6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3361248
(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
(6E)-6-[[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6187979

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)/C(=O)N=C2SN=C(SCC)N2/1.
What is the InChIKey of (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?
The InChIKey is QSFUEAGTOPHCNP-QVICTJJXSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-5-29-21-24-30-20-23-19(27)17(18(22)26(20)21)11-14-10-12(2)25(13(14)3)15-6-8-16(28-4)9-7-15/h6-11,22H,5H2,1-4H3/b17-11-,22-18-.
What are the key properties of (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?
(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 has a molecular weight of 439.57 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46505313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).