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

C18H14ClN5O2S2 — CID 46253167

IUPAC(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2cc(Cl)ccc2OC)/C(=O)N=C2SN=C(SC)N2/1
InChIInChI=1S/C18H14ClN5O2S2/c1-26-14-6-5-10(19)8-13(14)23-7-3-4-11(23)9-12-15(20)24-17(21-16(12)25)28-22-18(24)27-2/h3-9,20H,1-2H3/b12-9-,20-15-
InChIKeyCIJMYVNVRWKFLQ-GDJGPLHFSA-N
MW431.93 g/mol
LogP4.08
Rot. Bonds3

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

(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46253167) has the molecular formula C18H14ClN5O2S2 and a molecular weight of 431.93 g/mol. Its IUPAC name is (6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID46253167
Molecular FormulaC18H14ClN5O2S2
Molecular Weight431.93 g/mol
Exact Mass431.03
IUPAC Name(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2cc(Cl)ccc2OC)/C(=O)N=C2SN=C(SC)N2/1
InChIInChI=1S/C18H14ClN5O2S2/c1-26-14-6-5-10(19)8-13(14)23-7-3-4-11(23)9-12-15(20)24-17(21-16(12)25)28-22-18(24)27-2/h3-9,20H,1-2H3/b12-9-,20-15-
InChIKeyCIJMYVNVRWKFLQ-GDJGPLHFSA-N
XLogP4.08
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.08
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46253159
(6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46253172
(6Z)-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 6074733
(6Z)-6-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505220
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505225
[2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate
CID 46505272
5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 5203282
[2-ethoxy-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46248218
(6Z)-6-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505238
(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2026113
(6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253119
(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

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46253167) is (6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2-c2cc(Cl)ccc2OC)/C(=O)N=C2SN=C(SC)N2/1.
What is the InChIKey of (6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is CIJMYVNVRWKFLQ-GDJGPLHFSA-N. The full InChI is InChI=1S/C18H14ClN5O2S2/c1-26-14-6-5-10(19)8-13(14)23-7-3-4-11(23)9-12-15(20)24-17(21-16(12)25)28-22-18(24)27-2/h3-9,20H,1-2H3/b12-9-,20-15-.
What are the key properties of (6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 431.93 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46253167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).