3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one

C41H36N6O8S4 — CID 156811701

IUPAC3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
SMILESCOc1ccnc2c(=O)n(-c3nc4ccc(OC5CCCC5)cc4s3)c(=S)oc12.COc1ccnc2c(=O)n(-c3nc4ccc(OC5CCCCC5)cc4s3)c(=S)oc12
InChIInChI=1S/C21H19N3O4S2.C20H17N3O4S2/c1-26-15-9-10-22-17-18(15)28-21(29)24(19(17)25)20-23-14-8-7-13(11-16(14)30-20)27-12-5-3-2-4-6-12;1-25-14-8-9-21-16-17(14)27-20(28)23(18(16)24)19-22-13-7-6-12(10-15(13)29-19)26-11-4-2-3-5-11/h7-12H,2-6H2,1H3;6-11H,2-5H2,1H3
InChIKeyNNDMRWBFXRWZEV-UHFFFAOYSA-N
MW869.04 g/mol
LogP9.69
Rot. Bonds8

About 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one

3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one (PubChem CID 156811701) has the molecular formula C41H36N6O8S4 and a molecular weight of 869.04 g/mol. Its IUPAC name is 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
PubChem CID156811701
Molecular FormulaC41H36N6O8S4
Molecular Weight869.04 g/mol
Exact Mass868.15
IUPAC Name3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
SMILESCOc1ccnc2c(=O)n(-c3nc4ccc(OC5CCCC5)cc4s3)c(=S)oc12.COc1ccnc2c(=O)n(-c3nc4ccc(OC5CCCCC5)cc4s3)c(=S)oc12
InChIInChI=1S/C21H19N3O4S2.C20H17N3O4S2/c1-26-15-9-10-22-17-18(15)28-21(29)24(19(17)25)20-23-14-8-7-13(11-16(14)30-20)27-12-5-3-2-4-6-12;1-25-14-8-9-21-16-17(14)27-20(28)23(18(16)24)19-22-13-7-6-12(10-15(13)29-19)26-11-4-2-3-5-11/h7-12H,2-6H2,1H3;6-11H,2-5H2,1H3
InChIKeyNNDMRWBFXRWZEV-UHFFFAOYSA-N
XLogP9.69
TPSA158.76 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one with MolForge

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Related Compounds

8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one
CID 156811590
3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
CID 156811615
3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
CID 156811664
8-methoxy-3-[5-(2-methylpropoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
CID 168737690
[6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite
CID 156811627
6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile
CID 155231565
(4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758669
N-cyclohexyl-6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-amine
CID 89325887
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole
CID 23728788
3-hydroxy-4-methoxy-N-[6-(oxolan-3-yloxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 139337383
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
The IUPAC name of 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one (CID 156811701) is 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one is COc1ccnc2c(=O)n(-c3nc4ccc(OC5CCCC5)cc4s3)c(=S)oc12.COc1ccnc2c(=O)n(-c3nc4ccc(OC5CCCCC5)cc4s3)c(=S)oc12.
What is the InChIKey of 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
The InChIKey is NNDMRWBFXRWZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2.C20H17N3O4S2/c1-26-15-9-10-22-17-18(15)28-21(29)24(19(17)25)20-23-14-8-7-13(11-16(14)30-20)27-12-5-3-2-4-6-12;1-25-14-8-9-21-16-17(14)27-20(28)23(18(16)24)19-22-13-7-6-12(10-15(13)29-19)26-11-4-2-3-5-11/h7-12H,2-6H2,1H3;6-11H,2-5H2,1H3.
What are the key properties of 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one has a molecular weight of 869.04 g/mol, XLogP of 9.69, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclohexyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one;3-(6-cyclopentyloxy-1,3-benzothiazol-2-yl)-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one is sourced from PubChem (CID 156811701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).