3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one

C19H11N3O3S — CID 5009297

IUPAC3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one
SMILESO=c1oc2ccccc2cc1C1=CSc2nc3ccccc3c(=O)n2N1
InChIInChI=1S/C19H11N3O3S/c23-17-12-6-2-3-7-14(12)20-19-22(17)21-15(10-26-19)13-9-11-5-1-4-8-16(11)25-18(13)24/h1-10,21H
InChIKeyWOIKWXMIPQLQFJ-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.15
Rot. Bonds1

About 3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one

3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one (PubChem CID 5009297) has the molecular formula C19H11N3O3S and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one.

Molecular Properties

Compound Name3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one
PubChem CID5009297
Molecular FormulaC19H11N3O3S
Molecular Weight361.38 g/mol
Exact Mass361.05
IUPAC Name3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one
SMILESO=c1oc2ccccc2cc1C1=CSc2nc3ccccc3c(=O)n2N1
InChIInChI=1S/C19H11N3O3S/c23-17-12-6-2-3-7-14(12)20-19-22(17)21-15(10-26-19)13-9-11-5-1-4-8-16(11)25-18(13)24/h1-10,21H
InChIKeyWOIKWXMIPQLQFJ-UHFFFAOYSA-N
XLogP3.15
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
CID 4165537
3-phenylchromen-2-one;hydrochloride
CID 141206894
2-methyl-4H-[1,3,4]thiadiazino[2,3-b]quinazoline-3,6-dione
CID 10422071
3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one
CID 14978368
3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 951231
3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4737790
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one
CID 987607
3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one
CID 155815853
3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one
CID 71419333
3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one
CID 72736597
2-(1-benzofuran-2-yl)-3-[(5-methylfuran-2-yl)methylideneamino]quinazolin-4-one
CID 126311906

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one?
The IUPAC name of 3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one (CID 5009297) is 3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one.
What is the SMILES notation for 3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one?
The canonical SMILES for 3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one is O=c1oc2ccccc2cc1C1=CSc2nc3ccccc3c(=O)n2N1.
What is the InChIKey of 3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one?
The InChIKey is WOIKWXMIPQLQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O3S/c23-17-12-6-2-3-7-14(12)20-19-22(17)21-15(10-26-19)13-9-11-5-1-4-8-16(11)25-18(13)24/h1-10,21H.
What are the key properties of 3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one?
3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one has a molecular weight of 361.38 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxochromen-3-yl)-4H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one is sourced from PubChem (CID 5009297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).