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

C15H8N4O3S — CID 2027562

IUPAC(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2coc3ccccc3c2=O)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C15H8N4O3S/c16-13-10(14(21)18-15-19(13)17-7-23-15)5-8-6-22-11-4-2-1-3-9(11)12(8)20/h1-7,16H/b10-5-,16-13-
InChIKeyFJAJNDQHDCPAKD-MVBCBTCESA-N
MW324.32 g/mol
LogP2.04
Rot. Bonds1

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

(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2027562) has the molecular formula C15H8N4O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is (6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2027562
Molecular FormulaC15H8N4O3S
Molecular Weight324.32 g/mol
Exact Mass324.03
IUPAC Name(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2coc3ccccc3c2=O)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C15H8N4O3S/c16-13-10(14(21)18-15-19(13)17-7-23-15)5-8-6-22-11-4-2-1-3-9(11)12(8)20/h1-7,16H/b10-5-,16-13-
InChIKeyFJAJNDQHDCPAKD-MVBCBTCESA-N
XLogP2.04
TPSA99.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.04
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
(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
(6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2048753
(6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2185848
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
3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 7316181
(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2041932
(6E)-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2045062
3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 7316182
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
5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2186033

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2027562) is (6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2coc3ccccc3c2=O)/C(=O)N=C2SC=NN2/1.
What is the InChIKey of (6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is FJAJNDQHDCPAKD-MVBCBTCESA-N. The full InChI is InChI=1S/C15H8N4O3S/c16-13-10(14(21)18-15-19(13)17-7-23-15)5-8-6-22-11-4-2-1-3-9(11)12(8)20/h1-7,16H/b10-5-,16-13-.
What are the key properties of (6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 324.32 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2027562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).