3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one

C22H15ClN4O3S2 — CID 156811664

IUPAC3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
SMILESCOc1ccnc2c(=O)n(-c3nc4ccc(N(C)c5ccccc5Cl)cc4s3)c(=S)oc12
InChIInChI=1S/C22H15ClN4O3S2/c1-26(15-6-4-3-5-13(15)23)12-7-8-14-17(11-12)32-21(25-14)27-20(28)18-19(30-22(27)31)16(29-2)9-10-24-18/h3-11H,1-2H3
InChIKeyMLHLUNRCOZPQCH-UHFFFAOYSA-N
MW482.97 g/mol
LogP5.75
Rot. Bonds4

About 3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one

3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one (PubChem CID 156811664) has the molecular formula C22H15ClN4O3S2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
PubChem CID156811664
Molecular FormulaC22H15ClN4O3S2
Molecular Weight482.97 g/mol
Exact Mass482.03
IUPAC Name3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
SMILESCOc1ccnc2c(=O)n(-c3nc4ccc(N(C)c5ccccc5Cl)cc4s3)c(=S)oc12
InChIInChI=1S/C22H15ClN4O3S2/c1-26(15-6-4-3-5-13(15)23)12-7-8-14-17(11-12)32-21(25-14)27-20(28)18-19(30-22(27)31)16(29-2)9-10-24-18/h3-11H,1-2H3
InChIKeyMLHLUNRCOZPQCH-UHFFFAOYSA-N
XLogP5.75
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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-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
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
N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine
CID 121005807
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 108707461
2-(3,4-dichlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4866189
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108723415
2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 11465553
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864608
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121083710

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
The IUPAC name of 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) is 3-[6-(2-chloro-N-methylanilino)-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-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
The canonical SMILES for 3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one is COc1ccnc2c(=O)n(-c3nc4ccc(N(C)c5ccccc5Cl)cc4s3)c(=S)oc12.
What is the InChIKey of 3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
The InChIKey is MLHLUNRCOZPQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O3S2/c1-26(15-6-4-3-5-13(15)23)12-7-8-14-17(11-12)32-21(25-14)27-20(28)18-19(30-22(27)31)16(29-2)9-10-24-18/h3-11H,1-2H3.
What are the key properties of 3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?
3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one has a molecular weight of 482.97 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-N-methylanilino)-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one is sourced from PubChem (CID 156811664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).