6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C14H12N4O3S2 — CID 135448385

IUPAC6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cc(/C=N/n2cnc3c(sc(=S)n3C)c2=O)ccc1O
InChIInChI=1S/C14H12N4O3S2/c1-17-12-11(23-14(17)22)13(20)18(7-15-12)16-6-8-3-4-9(19)10(5-8)21-2/h3-7,19H,1-2H3/b16-6+
InChIKeyGPQKYVHYMFIOSY-OMCISZLKSA-N
MW348.41 g/mol
LogP2.12
Rot. Bonds3

About 6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135448385) has the molecular formula C14H12N4O3S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135448385
Molecular FormulaC14H12N4O3S2
Molecular Weight348.41 g/mol
Exact Mass348.04
IUPAC Name6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cc(/C=N/n2cnc3c(sc(=S)n3C)c2=O)ccc1O
InChIInChI=1S/C14H12N4O3S2/c1-17-12-11(23-14(17)22)13(20)18(7-15-12)16-6-8-3-4-9(19)10(5-8)21-2/h3-7,19H,1-2H3/b16-6+
InChIKeyGPQKYVHYMFIOSY-OMCISZLKSA-N
XLogP2.12
TPSA81.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-Hydroxy-3-methoxybenzylidene)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 135411613
4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 135448377
6-[(4-Hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 2815078
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135891714
(5E)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713509
(5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713540
3-[(4-Hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206894
4-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 155673748
4-amino-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 2814588
5-[(4-Hydroxy-3-methoxyphenyl)methylidene]-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4753449
2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8425255
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 17112442

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135448385) is 6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1cc(/C=N/n2cnc3c(sc(=S)n3C)c2=O)ccc1O.
What is the InChIKey of 6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GPQKYVHYMFIOSY-OMCISZLKSA-N. The full InChI is InChI=1S/C14H12N4O3S2/c1-17-12-11(23-14(17)22)13(20)18(7-15-12)16-6-8-3-4-9(19)10(5-8)21-2/h3-7,19H,1-2H3/b16-6+.
What are the key properties of 6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 348.41 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135448385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).