6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C19H16N4O4S2 — CID 4886005

IUPAC6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2coc3ccc(O)cc3c2=O)C(=O)N=C2SN=C(SCC(C)C)N21
InChIInChI=1S/C19H16N4O4S2/c1-9(2)8-28-19-22-29-18-21-17(26)13(16(20)23(18)19)5-10-7-27-14-4-3-11(24)6-12(14)15(10)25/h3-7,9,20,24H,8H2,1-2H3/b13-5?,20-16+
InChIKeyWZSWKWJVYWTXKM-KEGVNSCOSA-N
MW428.50 g/mol
LogP3.46
Rot. Bonds3

About 6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 4886005) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID4886005
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Name6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2coc3ccc(O)cc3c2=O)C(=O)N=C2SN=C(SCC(C)C)N21
InChIInChI=1S/C19H16N4O4S2/c1-9(2)8-28-19-22-29-18-21-17(26)13(16(20)23(18)19)5-10-7-27-14-4-3-11(24)6-12(14)15(10)25/h3-7,9,20,24H,8H2,1-2H3/b13-5?,20-16+
InChIKeyWZSWKWJVYWTXKM-KEGVNSCOSA-N
XLogP3.46
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46258238
5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4895236
(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2027562
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46258236
7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 4886012
(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)-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)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-3-propan-2-ylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46248140
3-[5-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 45106053
[4-[(Z)-(3-ethylsulfanyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46505316

Frequently Asked Questions

What is the IUPAC name of 6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 4886005) is 6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2coc3ccc(O)cc3c2=O)C(=O)N=C2SN=C(SCC(C)C)N21.
What is the InChIKey of 6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is WZSWKWJVYWTXKM-KEGVNSCOSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c1-9(2)8-28-19-22-29-18-21-17(26)13(16(20)23(18)19)5-10-7-27-14-4-3-11(24)6-12(14)15(10)25/h3-7,9,20,24H,8H2,1-2H3/b13-5?,20-16+.
What are the key properties of 6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 428.50 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 4886005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).